JPS63247827A - Processing method for chemical reaction information - Google Patents

Abstract

PURPOSE:To sort the chemical reaction information into specific reaction types by extracting all rings included in an imaginary transition structure or a connection table and applying the graphic processing to these extracted rings with the notice said to the discrimination of connections. CONSTITUTION:The information on the chemical reactions are given in an imaginary transition structure expressed in three different types of connections, i.e., the connection between the nodes existing in a starting material only, the connection between the nodes existing in a formation material only and the connection between the nodes existing in both starting and formation materials or in a connection table including the information on said inter-node connections and these node themselves. Then all rings included in the imaginary transition structure or the connection table are extracted and the graphic processing is applied to these extracted rings with the notice given to the discrimination of connections. Thus the information on the chemical reactions are sorted into five typical reaction types of rings (bridge of open ring, bridge of closed ring, bridge of dislocation, unchanged ring, other rings). Then the reaction types including the ring enlargement, the ring reduction, etc., are decided based on the combinations of those rings.

Description

DETAILED DESCRIPTION OF THE INVENTION [Field of the Invention] The present invention relates to a method for processing information on chemical reactions, and more particularly to a method for processing information regarding structural changes of substances involved in chemical reactions.

[Technical Background of the Invention] In recent years, with the development of computers, various methods for recording structural information of chemical substances, particularly organic compounds, have been proposed and are being used. The amount of organic compounds and organic chemical reactions that have been studied and elucidated to date is enormous, and this known information can be used effectively to search for known chemical substances or chemical reactions in a short amount of time. Furthermore, it is desired to find a method for synthesizing new substances having desired properties. To this end, instead of using conventional chemical structural formulas, which are easy for engineers to understand, as a form of representation of chemical substances and chemical reactions, it is necessary to use ) is required to develop and utilize forms of expression.

The method for recording chemical substances is W L N (Wisw
Typical methods include linear notation such as esser Linear Notation (Esser Linear Notation) and methods using join tables.
,R,eller,R,J,Feldmann,
E. Hyde (Eds): “Computer
Representation and Mani
Pulsion of Chemical I
John Wiley an
d 5ons, New York, 1974)
[Uybke, Heller, Feltman, Hyde (eds.) =
``Computer Representation and Handling of Chemical Information'' (John Wiley and Sons)]. A connecLion table is a table that lists the type of each atom in the structural formula of a chemical substance, the atom to which it is bonded, and the type of bond. One advantage is that you can search for substances on an atomic basis.

Methods for recording information regarding structural changes (chemical reactions) of chemical substances have also been proposed, but no satisfactory method of expression has been known so far. for example,
There is a method of recording information regarding chemical reactions using a reaction code, which is specifically described by J. Valls, 0.
5cheiner:Chemical 1nforsa
Lion Systems”, E, Ash, E,
Hyde (Eds), (Elfis llorwoo
d Limlted, 1975) p, 241-25
8 [Barr, Scheiner: "Chemical Information Systems", Asch, Byte ed. (Ellis Howout)], M.A., Lobeck, Angew.
Chew, Intern.

Ed, Engl...! , 578 (1970)
The method described in [Robetsk, Angelhante Hiemi International Edicicon in English] and 1, J, Ziegler, J, C
hew, Inf, Co*put.

Sci., 19.141 (1979) [Ziegler
, Journal of Chemical Information
and computational science]. This method has a drawback in that it cannot record new chemical reactions when they are discovered, since the viewpoint of chemical reaction expression is fixed. Another drawback is that structural information on chemical substances and information on changes thereof are recorded in separate formats, making it impossible to perform effective information retrieval.

Separately, a recording method devised from the standpoint of designing synthetic routes for chemical substances is also known. For example, E, J, Cor
ey, R.D., Cramer, W.J., How.
e, J, Am, Cheye, Soc.
94.440 (1972) [:2-Li, Cramer, Houe, Journal of American Chemical.
Society], , Ugi, J., Bauer, J.
, Braudt.

J, Fr1edrich, J, Gasteiger
, L. Jochum, 1,5chubert,
Angew, Chew, Intern, Ed, Engl
, 18,111 (+979) [Ugi, Bauer, Braut, Friedrich, Gasteiger, Jocham, Schubert, Angewante Hiemi International Edition in English]. However, this method is not suitable for recording individual chemical reactions.

The applicant extracted a ring structure from an imaginary transition structure and/or a bond table, and then divided this ring structure into the following three types of ring structures: (I) an open ring, and (n) a ring cleavage ring. , (m) a closed ring, (ff) a ring formed ring, and (V) a rearranged ring. We have already filed a patent application for a method for processing chemical reaction information (Japanese Patent Application No. 1989-199920).

[Summary of the Invention] An object of the present invention is to provide a processing method for classifying chemical reaction information into a specific reaction type.

Another object of the present invention is to provide a processing method for deriving a simple reaction descriptor representing a reaction type from chemical reaction information.

Furthermore, another object of the present invention is to provide a processing method for associating chemical reaction information and reaction types in an expression format that can be processed by a computer.

In other words, one aspect of the present invention is.

[1] A method of processing information regarding a chemical reaction that produces at least one product from at least one starting material, wherein information regarding the chemical reaction is obtained by combining the structure of the starting material and the structure of the product that are topologically superimposed. Between (1
) bonds between nodes that exist in common in the starting material and product material; (2) bonds between nodes that exist only in the starting material; and (3) bonds between nodes that exist only in the product material. imaginary transition structure, and/
or as a bonding table containing information about the bonds and nodes between these nodes, and 1) the rings appearing in the imaginary transition structure and/or the bonding table are classified into at least the following three types of rings: (I) an open ring; Tachibana, (II) Ring-closed Tachibana, (m) Rearranged bridge, (IV) Invariant ring, (V) Other rings; and 2) Rings classified as (I) to (V). After combining two or more rings, the following four types of chemical reactions are performed based on this combination: (A) Ring expansion reaction.

(B) Ring reduction reaction, (C) Ring recombination reaction.

-(D) 'm-ring reaction; A method for processing chemical reaction information comprising: and [2] Processing information regarding a chemical reaction that produces at least one product from at least one starting material. It's a method.

Information regarding the chemical reaction is obtained between the topologically superimposed structure of the starting material and the structure of the product (1
) bonds between nodes that exist in common in the starting material and product material; (2) bonds between nodes that exist only in the starting material; and (3) bonds between nodes that exist only in the product material. imaginary transition structure, and/
or is given as a connection table containing information about the connections and nodes between these nodes, and 1) a ring appearing in the imaginary transition structure and/or the connection table, which includes at least the connection (1) between the nodes. After extracting an invariant ring consisting only of bonds, this invariant ring is divided into (I) a reactive invariant ring in which at least one node of the ring is connected to a bond in (2) and/or (3); (n) a ring A completely invariant ring in which none of the nodes in (2) and (3) are bonded; and 2) a reactive invariant ring in which the bonds in (2) and (3) are Based on the nodes and/or bonds shared by the reaction lines formed by alternating connections, the chemical reaction can be classified into the following six types: (A) Substitution reaction, (B) Addition reaction, (C) Elimination reaction. The present invention provides a method for processing chemical reaction information comprising: a step of classifying the reaction into one of the following: (D) a π-rearrangement reaction; (E) a conjugate addition reaction; and (F) a conjugate elimination reaction.

In the present invention, an imaginary transition structure (imaginary tr
ansiLion 5structure (hereinafter abbreviated as TTS) is a structural change of a substance involved in a chemical reaction that includes (1) bonds that exist only in the starting material, (2)
It refers to a two-dimensional or three-dimensional structural diagram (figure) that is differentiated into three types, consisting of bonds that exist only in the product substance and (3) bonds that exist in common in both. This structural diagram can represent chemical reactions in a form that is visually familiar to engineers and easy to understand, in accordance with conventional structural formulas and three-dimensional structural diagrams of compounds.

In addition, a connection table is a simple and clear list of combinations such as the types of nodes in a chemical reaction, the partner nodes that connect to the nodes, and the connections between these nodes that are differentiated into the three types listed above. This combination table allows chemical reaction information to be stored on a recording medium without requiring a large capacity.

In particular, by using a bond table as a registration form, information can be easily processed by a computer, and chemical reactions can be registered easily.
Management becomes easier.

In the above imaginary transition structure and bond table, chemical reactions are basically nodes (m, node) consisting of atoms, atomic groups, etc.
It is expressed in a simple way about the bonds between and nodes, and the bonds between nodes in the reaction system are expressed by distinguishing them into the above three types. To this end, by performing simple graphical processing or arithmetic processing on the imaginary transition structures or bond tables stored (registered) in a computer, focusing on the distinction between these bonds, we can determine the type of reaction for chemical reactions with ring structures. Terminology and/or code (
A reaction descriptor) can be automatically and easily derived, and a large number of chemical reactions can be classified using this reaction descriptor.

That is, according to the first method of the present invention, after extracting all the rings included in the imaginary transition structure and/or the bond table,
These rings are classified into three or more types with reaction characteristics by focusing on the distinction of bonds, and then reaction types such as ring expansion and ring reduction are determined based on the combination of these rings. can be converted into Further, according to the second method of the present invention, after extracting a specific ring (invariant ring) included in the imaginary transition structure and/or bond table, the method of intersecting with the reactive moiety of the reactive invariant ring (reactive commonality with the line)
Based on this, reaction types such as substitution, addition, and elimination can be determined and even coded.

Thereby, chemical reaction information input as an imaginary transition structure and/or a bond table can be automatically classified by reaction type.

In addition, the derived reaction descriptor is used for the imaginary transition structure and/or
Alternatively, by storing records in association with the bond table, the reaction type of each chemical reaction can be immediately obtained as information, and conversely, chemical reactions can be searched by reaction type.

Information on chemical reactions can be searched quickly and efficiently based on information on registered reaction types, reducing the time required for engineers to collect and investigate information in their individual research projects. , it is possible to increase the density of information obtained, and research can be carried out efficiently.

In addition to these advantages, by using the reaction descriptor (reaction type) information obtained by the method of the present invention in combination with the chemical reaction information that has already been input, the chemical reaction information obtained from the chemical reaction information can be further improved. By also using substance information, it is possible to perform structural analysis and single molecule design (molecular design) of chemical substances, which is a high demand for engineers involved in drug manufacturing.
olecular modeling), organic synthesis route design (heuristic analysis)
organic 5 synthesis). In addition, chemical substance partial structure search, structure-
Activity relationships, automatic structure determination of unknown compounds, and prediction of reaction mechanisms and reaction products when complex compounds are reacted under certain conditions.
tion of organic reaction)
etc. can be carried out within a sufficiently practical range in a short period of time.

[Structure of the Invention] The imaginary transition structure and bond table used to describe chemical reactions in the present invention will be explained by taking as an example a reaction in which ethyl acetate is hydrolyzed with hydrochloric acid.

This chemical reaction is CH3COOCH2CHYU+H20+HCu→CHYUC
It is expressed as 0OH+CH3CHt O)(+HC statement (reaction formula 1). The imaginary transition structure (ITS) of the reaction can be expressed as follows, for example.

where: i) the symbol H represents a bond present in common in the starting material and the product; ii) the symbol 1 represents a bond present only in the starting material; and iii) the symbol H represents a bond present in the product. represents a bond that only exists.

In other words, an imaginary transition structure (ITS) is a two-dimensional or three-dimensional structure in which the structure of the starting material and the structure of the generated material are topologically superimposed, and the bonds between each node are differentiated into the three types i) to iii) above. Refers to the original structure. Note that "to topologically superpose" specifically refers to matching nodes appearing in the structure of the starting material and nodes appearing in the structure of the product material, and combining these structures into one.

In the imaginary transition structure (ITS) according to the present invention, the nodes of substances involved in chemical reactions are expressed as units of atoms contained in the filament (starting material group) and the production system (product material group). Alternatively, it may be represented by an atomic group unit such as a methyl group [node 1, 5 above] or a governmental residue group such as a methylene group [node 4 above]. Further, when expressing a chemical reaction, some nodes appearing in the yarn and the production system may be omitted.

Furthermore, the distinction between the three types of bonds is not limited to the display using symbols such as i) to iii) above; for example, the display using simple characters such as numbers (1, 2, 3), or color (black , red, green) may be determined by any means, such as display, as long as the user can judge it with their five senses and it can be processed by a computer.

In the present invention below.

i) A bond common to the starting material and the product (symbol -) is called a colorless bond or a par-bond, and ii) a bond that exists only in the starting material (symbol 1) is called a par-bond. (out-bond), and iii) the bond (symbol +) that exists only in the product substance is called the r-in bond J (1n-
bond), and outgoing bonds and incoming bonds are collectively called "colored bonds," and these three types of bonds that appear in imaginary transition structures are collectively called r imaginary bonds 1 or FIT.
Let's call it S-coupling j.

Specifically, the bonds (
Table 1 summarizes the types of ITS connections. Note that in Table 1, the horizontal numbers mean indicators of the inflow and outflow of bonds.

In Table 1, for example, the bond represented by the symbol r-e-J is a single 1n-bond and can be represented by a pair of numbers (0+1).

Here, 0 means that there is no bond in the filament before the reaction, and +1 means that a single bond is present in the product system after the reaction. Similarly, the bond represented by +1 is a single out-bond.
) and is expressed as (1-1), which means that single bonds are present in the raw yarn before the reaction, but disappear in the product system after the reaction. Furthermore, the bond represented by (2-1) is an outstanding double bond.
singly cleaved) and is expressed as r+J.

Below the margin, the type of bond is also a pair of numbers; (a, b)
[where a is an integer representing the bond multiplicity in the starting material, and b is an integer representing the change in bond multiplicity in the chemical reaction], and this can be expressed as r complex bond number J (cowplex bond number )
Or “imaginary multiplicity J (imaginary mult
iplicity). In addition, (a, b
) In the notation, the comma (,) can be omitted. According to this notation, even if the join multiplicity is two or more, it can be expressed concisely. In addition, it is particularly preferable for storing records of chemical reactions because it does not require much storage capacity and can be directly processed by computer, and it is a representation method that is preferably used when creating the bond table described below. .

Furthermore, as shown in Table 1, ITS connections are classified into the following three types.

Type A bond: a bond between nodes that includes at least the bond in (1), i.e., a≠O, a+b≠0 Type B bond: a bond between nodes that includes only the bond in (2),
That is, a+b=o (a≠O, boo) C-type bond: a bond between nodes consisting only of the bond in (3),
In other words, a=0 (b≠O) As a result, the bonds between each node are A-type bonds that exist before and after one reaction regardless of the bond multiplicity, B-type bonds that are broken by a reaction, and B-type bonds that are broken by a reaction. It is classified as a C-type bond formed.

Further, a chemical reaction is expressed as a connection table that includes information about each node, a binding partner node that binds to the node, and the bonds between the nodes.

A bonding table for the hydrolysis reaction of the above ester is shown in Table 2. Note that the connection table is a two-dimensional locus e4(x
It also includes information regarding the y-coordinate).

As shown in Table 2, the bond table contains all nodes and their two-dimensional coordinates (node l is the origin This is a list of all the nodes that connect to each node and the types of connections between these nodes, listed in order of node number.

Note that it is possible to create a bond table based on the multiple transition structure of a reaction, and conversely, if the bond table or the position information of each node is included, it is possible to create a multiple transition structure from the bond table. . In other words, the heavy transition structure and the bond table are two sides of the same coin as a form of registration and display of chemical reaction information.

The connection table may also include input information regarding the position coordinates of each node, etc., as described above. In addition, if desired, additional information may be added to the heavy transition structure and/or the connection table.
Information regarding the charge and stereochemistry of each node; various physical property values and spectral information of the chemical substances involved in the reaction; and the enthalpy, temperature, time of the reaction, the catalyst used,
Information regarding the atmosphere, reaction phase, reaction yield, presence or absence of by-products, etc. may also be described. Further, reaction groups, reaction numbers, etc. may be attached to each heavy transition structure and/or bond table to facilitate storage, management, and retrieval of chemical reaction information.

The heavy transition structure and/or connection table may be registered in the computer by storing it in the computer's main memory, or by storing it in a suitable recording medium (magnetic disk, optical disk, magnetic tape, etc.). You may record and save the information.

In addition, the registered heavy transition structure and/or connection table are
It can be recorded on various types of recording materials such as presivavers using a suitable recording device, or it can be displayed (graphic display) on a color cathode ray tube connected to a computer or electronic equipment.

Details of the heavy transition structure and/or the bonding table are described in the specifications of Japanese Patent Application No. 177345/1982 and Japanese Patent Application No. 180875/1987 filed by the present applicant. In addition, heavy transition structures containing charges (DITS) and bond tables,
For details of the steric heavy transition structure (ITSS) and the bond table, please refer to the applicant's patent application No. 60-298.
No. 603 and No. 60-298604.

In the above ITSI and the combination table of Table 2, the operation of extracting the yarn and the production system [respectively, "projection onto the yarn J (p
projection to the starting
(abbreviated as stagelPS), projection J to the r generation system
(projection to the product
t stage, abbreviated as PP)], a starting material and a product are obtained. here,
PS operation for ITS is as shown below.
Delete the inbound bond (÷) from I and change the outbound bond (+) to the constant bond (
-), and the PP operation is an operation that deletes outgoing connections from ITSI and considers incoming connections to be constant connections.

Margin below ITSI P S 〆 〉So P PL mutual
1 Imaginary ball Also, from the ITSI and the combination table of Table 2, the colored combination,
In other words, by extracting the parts where outgoing bonds (+) and incoming bonds (+) are connected alternately, "reaction striIgs, R
) is obtained.

In other words, it is obtained by removing the colorless bond (-) from ITSI. However, if a colorless bond and a colored bond are combined (for example, in the case of shi, standing)
Depending on the purpose, colorless bonds may be left without being deleted.

Details of the ps and pp operations and reaction results are described in Japanese Patent Application No. 185386/1986 and Japanese Patent Application No. 197463/1983 filed by the present applicant, respectively.

Next, the first method of the present invention will be explained using a specific example.

First, the rings (
This is called the ITS ring). The ITS ring refers to a cyclic structure in which nodes are connected by ITS bonds (constant bonds, outbound bonds, and inbound bonds).

Next, the ITS ring is classified into the following three types based on the types of connections between the nodes A to C described above.

(I) bridge of ring op
ening) p B-type bonds (where P is l≦p≦m
is an integer in the range of , m is the number of members of the ring), and the bonds between other nodes are A-type bonds,
This is called P-order open ring citrus (abbreviated as BO2).

It can be expressed schematically as follows. Furthermore, the first one is B.
A solid line means an A-type bond.

80, 5o2803 For example, the Beckmann rearrangement of cyclohexanone oxime: is represented by the following imaginary transition structure.

Ring in ITS2 (l-2 to 3-4-5-6-1)
(six-membered ring) is BO.

Also, Essenmoser reaction:
is expressed by the following imaginary transition structure.

ITS3 has a ring (1-2-7-1) (three-membered ring, B
O2), ring (12-3-4-5-6-1) (six-membered ring,
B Ot), ring (1-7-2-3-4-5-6-1)
(7-membered ring, B Ot) and ring (9-10-11-Fl
(three-membered ring, BO2) is included.

As is clear from the comparison with each reaction formula, the reaction is a ring-opening reaction when the ring-opening compound is present.

(I [) bridge of ring c
loss) 9 C-type bonds (however, q is 1≦q≦
is an integer in the range of m, where m is the number of members of the ring), and the bonds between other nodes are A-type bonds, and this is a 9th closed ring Tachibana (abbreviated as BC). That is, I
When BC, appears in TS, the reaction is a ring-closing reaction.

It can be schematically expressed as follows. Note that + means a C-type bond, and a solid line means an A-type bond.

BCI BC2sc3 For example, the ring in ITS2 (1-2-3-4-5-
5-7-1) (seven-membered ring) is BC.

Also, the Diels-Alder reaction: (Reaction formula 4) is expressed by the following imaginary transition structure.

Ring (1-5-4-7-6-L) (5-membered ring), ring (1-2-3-4-7-6-1) (6-membered ring) and ring (1-5- 4-7-8-9-10-6-1)
(Six-membered ring) are all BC2.

However, the last six-membered ring is an envelope ring, and as described later, if the first five-membered ring (basic ring) is taken up, it is not particularly necessary for determining the reaction type.

(m) bridge of rearrang
element) is a ring containing one B-type bond and one C-type bond, and other bonds between nodes are A-type bonds (abbreviated as BR).

BR For example, the ring (1-6-7-1) in ITS2 (
three-membered ring) is BR.

Also, Claisen rearrangement: is expressed by the following imaginary transition structure.

Ring in ITS5 (1-2-10-9-8-7-1)
(6-membered ring) is BR.

(IV) Invariant rings A
It is a ring containing only type bonds (abbreviated as IR). An invariant ring may participate in one reaction (at least one node of the ring is connected to an outgoing bond and/or an incoming bond), or it may not participate in a reaction (any node of the ring is connected to an outgoing bond and/or an incoming bond). ), and the former r-reactive invariant ring J (reactive 1nvarian
t rings, abbreviated as RI R), and the latter is called an intact ring J (intact 1nvariant
rings (abbreviated as IIR).

For example, the ring (1-2-3-4-5-
6-1) (six-membered ring) and ring (1-2 in ITS4)
-: l-4-s-i) (5-membered ring), ring (6-7-8-
9-10-6) (5-membered ring) is RIR. ITS3
Ring (12-13-14-15-16-17-1
2) (Six-membered ring) is IIR.

(V) Other rings (trivial rings) Rings other than the above (I) to (rV), which are trivial rings (T
(abbreviated as R). An example of a trivial ring is a cyclic reactor.

Note that BO, BC, BR and IR may coincide with a cyclic reaction.

Table 3 summarizes the classification of these three types of rings.

Margin 3rd table ring below Ring AJ B type C type Type Number of members a+b* Oa+bxo axOa≠O B O, m m -p p OB
Cqm m -q OqBRmm-211 1Rm m 0 0TRmm-P
QPQ Next, we combine specific types of ITS rings and classify reactions by reaction type based on this combination.

Prior to classification, at least one basic ITS ring is detected for each of the four types of rings excluding trivial rings,
Classification by reaction type may be based on combinations of basic rings. essential ITS environment
to of essential rings, E S
(abbreviated as ER) means an important ring in the reaction among the ITS rings, and can be detected by the following method.

First, for each ITS ring, by sequentially checking whether there is a constant connection between two nodes that are not adjacent to each other,
An A-type bond that directly connects two non-adjacent nodes, that is, a cross-ring A-type bond (abbreviated as TATA bond) is detected.

For example, the ring of ITS5 (1-6-5-4-3-2-1
Bond I-2 in 0-9-8-7-1) or TATA bond.

Next, for each cross-ring A-type bond, an ITS ring (referred to as a constant subcycle) consisting of an A-type bond and a unique cross-ring type bond is detected. The constant subcycle is the TA detected for the ITS ring.
It can be detected by examining whether there is a ring consisting of a TA bond and a constant bond included in the chain ring. If no constant subcycle is detected, the ITS ring is determined to be a basic ring, and if a constant subcycle is detected, the IT ring is determined to be a basic ring.
Determine that the S ring is a dependent ring. Furthermore, it is preferable to investigate whether or not the ITS ring is formed by combining two or more dependent rings of the same type as the ITS ring for which no constant subcycle has been detected.

When a new ITS ring is formed, the ITS ring is determined to be a dependent ring.

For example, ITS5 includes the following three ITS rings:

Ring 3 (1-6-5-4-3-2-10-9-8-7-
1) is a dependent ring because it has a constant subcycle (1-2-3-4-5-6-1). The remaining rings 1 and 2 are basic rings. As is clear from the above ITS ring, ring 3 can be replaced with ring 1. .

Further, the following six ITS rings are detected from ITS4. Ring l, 2.3.4 is the basic ring, and ring 5.6 has a constant subring and is a dependent ring. Ring 2 and Ring 4 respectively
can be substituted with

5ER 8C28C2 When classifying the reaction types described below, the reactions can be described concisely by using combinations of basic rings, and the classification can be performed more easily.

Regarding the basic ring mentioned above, the applicant's patent application
No. (filed on March 31, 1986) is described in detail in the specification.

The classification of all-white reaction types can be carried out by the method described below.

First, one dislocation bridge (BR), one or more open ring nop (nop) that shares a B-type bond with the BR, and one or more closed ring nop (nop) that shares a C-type bond with the BR. The reactions are classified into ring expansion, ring reduction, or ring recombination reactions based on this combination.

(i) Combination of BR, BO, , BC, one each (i-A)
Type A This combination can be represented schematically by: Here, ml is the number of common nodes between BR and BOl, and m2 is the number of common nodes between BR and BC.

Based on the numbers of ml and m2, the following reaction types can be classified.

a) m, =, m2≧2=ring expansion reaction ( enlargement) It is written as R-ENLARG.

b) m, ≧22m2≧2=ring recombination reaction (m, = m2) (recombina
tion) R-RECOMB.

c) m, ≧2. m2=1: Ring reduction reaction (contraction) It is written as R-CONTRA.

For example, from ITS2 to the following three trenches (BRlBO,...
BCI ) is extracted.

In these combinations, m, ml, m2; 2, and a ring expansion reaction is determined. It is clear from the above ITS that this is a ring expansion from a six-membered ring to a seven-membered ring.

(i-B) Type B When the above type A is generalized, the following schematic diagram is obtained.

To simplify the determination of reaction type, BO.

This is done by comparing the sizes of and BC.

a) BOI <BC, +: Ring expansion reaction RB-ENL
It is written as RG.

b) BOI = BC,: Ring recombination reaction (m, “ml　) It is written as RB-RECOM.

c) B Or > B CI' ring reduction reaction RB-C
It is written as ONTR.

(ii) Combination of one BR, two BO, and three BC (it-A) Type A There are six cases of this combination, which can be schematically represented by: An invariant ring (IR) always exists in these combinations. The reaction is described by RLAXmn. Here, RL stands for ring leveling, and X is either A (BR and IR share a node on the one hand) or B (BR and IR share no nodes on the other hand). , m is the number of common nodes between BR and I, and n is the number of common connections (edges).

RLABII, RLAAOL, RLAB2G, RL
ABIO1RLAAIO and RLAAOO both represent an obligation reaction (ring recombination).

(ii-B) Type B When the above type A is generalized, the following schematic diagram is obtained.

RLB 00 RLB 10 R
LB 200 reaction, described by RLB mn. R
LB 00, RLBlo, RLB 20, RLB 0
, RLB 11 and RLB 02 all represent an obligation reaction (ring recombination).

(iii) Combination of two B Ol In this combination, an invariant ring (IR) inevitably appears. Therefore, the transannual reaction
tion) and corresponds to bond cleavage of one ring. The following eight cases can be classified depending on the relationship between the outgoing coupling and the IR.

rRANsAOo TRANSAOI TRANSA
The O2TRANSAO3 reaction is described by TRANSAXY. Here, X is the number of common nodes on one side of the outgoing coupling, and Y is the number of common nodes on the other side. The most typical obligatory response is TRANSAOO.

(iv) BC+Two combinations This is a case where the outgoing coupling in the above (iii) is replaced with an incoming coupling. In this case as well, the 0 reaction, which is an obligation reaction and corresponds to the formation of an obligation bond, is described by TRANSBXY.

TR#J9 B 00 rR#JsBOI TRAN
SBO2TRANSBO3 In this way, (I) ~ (
Depending on the combination of specific rings in V), individual reactions can be categorized into reaction types. Also, it can be expressed using a simple descriptor at the same time.

Next, a second method of the present invention will be explained.

First, invariant rings (IR) appearing in the imaginary transition structure and/or bond table are extracted and then classified into reactive invariant rings (RIR) and complete invariant rings (IIR).

In this case as well, in order to simplify the classification of reaction types, at least one basic ring is detected by performing the same operation as described above on the extracted IR, and the RIR It is preferable to carry out classification of IIR and IIR.

For reactive invariant rings, a classification of reaction types is then performed based on the nodes and/or bonds that the RIR shares with the reactants. RIR is an invariant ring that includes nodes involved in the reaction, and in other words, it can be said to represent the reaction node and the common node. Depending on the relationship between RIR and reaction components, reactions can be classified into the following six reaction types.

(i) When one node is shared, RIR is joined to an outbound bond and an inbound bond at the node, and the reaction is a substitution reaction. Examples of six-membered invariant rings are shown below.

SI reactions are described by Sx. A typical substitution reaction is SR, which is classified into SO (outgoing bond side) and SI (incoming bond side) depending on which side of the incoming and outgoing bond the constant bond is present on.

Furthermore, the individual invariant rings in so and sr can be distinguished by the number of nodes (exo) connected by constant bonds from the end of the reaction line.

(ii) When one outgoing bond is shared, the reaction is an addition reaction. Examples of six-membered invariant rings are shown below.

The reaction is described by AX. A typical addition reaction is AD, and depending on the configuration of the incoming bonds, AA, AU, AR
and AP. The individual invariant rings in AA%AU can be distinguished by the number of nodes (exo) connected by constant bonds from the end of the reaction line.

(iii) When one bond is shared, the reaction is an elimination reaction. An example of a six-membered invariant ring is shown below.

The margin reaction will be described below using EX. A typical elimination reaction is EL, in which EA, EU, El
Classified into 1 and EP. The individual invariant rings in EA and El can be distinguished by the number of nodes (exo) that are joined by constant bonds from the end of the reaction line.

(iv) When sharing one outbound bond and one inbound bond, the reaction is π
An example of a six-membered invariant ring that is a pai-rearrangement is shown below.

The following is PRPI POPW
PP reactions are described by Px. A typical π-rearrangement reaction is P
R, and furthermore, depending on the arrangement of ingress and egress connections, PI, POl
Classified into pws and PP. Individual invariant rings in pt and PO can be distinguished by the number of nodes (exo) that are joined by constant bonds from the end of the reaction line.

(V) When two outgoing bonds and one incoming bond are shared, the reaction is a conjugate addition reaction.
It is. Examples of six-membered invariant rings are shown below.

In the following, all 1'1 CA C8CCCD reactions are described by Cx. A typical conjugate addition reaction is C
A, and is further classified into CB, CC, and CD depending on the arrangement of incoming bonds.

(vi) When one outbound bond and two inbound bonds are shared, the reaction is a conjugate elimination reaction.
ion). Examples of six-membered invariant rings are shown below.

CE CF CG CH
This reaction is also described by Cx. A typical conjugate-elimination reaction is GE, and furthermore, depending on the configuration of the outgoing bonds, CF, C
Classified as G and CI+.

The description of these reactions based on the RIR can be described using the following descriptor INVTYP (16 characters in total):
It is possible to write them all together.

INVTYP '2 3 4''
In this figure, the 1st character corresponds to the yarn ring obtained by performing the above PS operation on RIR (this is referred to as "J" in the previous section), and the 3rd character corresponds to the ring obtained by performing the above PP operation on RIR. It corresponds to the ring of the system (this is called the r-post term). The preceding and subsequent terms are each classified and expressed as one of the following.

In addition, in the case of IIR, the first and second terms are the same, so C
It is expressed as

5. The 6th character corresponds to the classification of RIR and IIR, and RIR
If so, enter SX, AX, EX, PX or CX.

The seventh character corresponds to the constant bond skeleton of IR.

The 8-character mouth is a node (
The 9th character is the number of ends among the nodes of the reaction chain, and the 10th character is the number of nodes (exo) connected by fixed bonds from the other end of the reaction chain. These 8
Individual rings in the above SO etc. can be distinguished by the description of the 10th character.

The 11-character opening corresponds to the number of out-bonds included in the ring, and 1
The second character corresponds to the number of incoming bonds.

The 13th to 15th characters are reserved, and in addition to the above, necessary matters for ring classification can be entered using characters or symbols.

Furthermore, it is possible to extend INVTYP so that even if the invariant ring is a heterocycle, it can be described.

The obtained reaction type name (terminology such as ring expansion reaction, substitution reaction, etc.) and descriptor (RjNLARG, INVTYP, etc.) may be stored (registered) in a computer, or may be displayed via a suitable display/recording means. It may be displayed or recorded. At this time, the reaction terms and/or descriptors may be attached to the ITS or the combination table, or they may be registered separately to create a reaction term (descriptor) file and associated with the ITS or the combination table. You can leave it there. Additionally, reaction terms and/or descriptors may be numbered and further coded to facilitate information storage, management, and retrieval. Registration to the computer and display recording can be performed by the same method as described above.

Claims (1)

[Claims] 1. A method for processing information regarding a chemical reaction that produces at least one product from at least one starting material, wherein the information regarding the chemical reaction is based on a topologically superimposed structure of the starting material. and the structure of the generated substance (1)
The bond between nodes that exists in common in the starting material and the product material, (2) the bond between nodes that exists only in the starting material, and (3) the bond between nodes that exists only in the product material are respectively expressed separately. It is given as an imaginary transition structure and/or a bonding table containing information about nodes and bonds between these nodes, and 1) the rings appearing in the imaginary transition structure and/or bonding table are at least the following five types of rings: (I) Ring-opening bridge, (II) Ring-closing bridge, (III) Rearrangement bridge, (IV) Invariant ring, (V) Other rings; and 2) (I) to (V) After combining two or more rings from among the rings classified in , the following four types of chemical reactions are performed based on this combination: (a) ring expansion reaction, (b) ring reduction reaction, (c) A method for processing chemical reaction information, comprising: a step of classifying the reaction into one of the following: a ring recombination reaction; and (d) a ring crossing reaction. 2. The above-mentioned connections between the nodes are of the following three types: (A) connections between nodes that include at least the connections in (1), (B) connections between nodes that consist only of the connections in (2), (C) (3) A method for processing chemical reaction information according to claim 1, characterized in that the chemical reaction information processing method is classified into: (3) connections between nodes consisting only of the connections of (3). 3. In the above connection table, nodes are indicated by their types and consecutive numbers, and connections between nodes are indicated by a pair of numbers (
a, b) [where a is an integer representing the bond multiplicity in the starting material, and b is an integer representing the change in the bond multiplicity in the chemical reaction],
There are three types of connections between nodes: (A) a connection that satisfies the conditions a≠0 and a+b≠0, (B) a connection that satisfies the condition that a+b=0, (C) a=
The method of processing chemical reaction information according to claim 1, characterized in that the chemical reaction information is classified into bonds that satisfy a condition of 0. 4. In the above first step, each of the five types of rings contains (I) an open ring bridge that contains one or more B-type bonds and the bonds between other nodes are A-type bonds, (II) C A closed ring bridge that contains one or more type bonds and the bonds between other nodes are A-type bonds; (III) A closed-ring bridge that contains one each of B-type bonds and C-type bonds and other bonds between nodes; Claim 2, characterized in that is a rearranged bridge in which is an A-type bond, (IV) an invariant ring containing only an A-type bond, and (V) a ring other than (I) to (IV). Or the method for processing chemical reaction information described in Section 3. 5. The second step is to form one dislocation bridge, the dislocation bridge and B
After combining at least one open ring bridge that shares a type bond with the rearranged bridge and at least one closed ring bridge that shares a C type bond, i) the number of nodes and/or the number of bonds of the closed ring bridge is increased. If the number of nodes and/or bonds in the ring bridge is greater than the number of nodes and/or bonds in the ring bridge, it is determined that it is a ring expansion reaction, and ii) the number of nodes and/or bonds in the ring closing bridge is greater than the number of nodes and/or bonds in the ring opening bridge.
or iii) the number of nodes and/or bonds in the closed ring bridge is greater than the number of nodes and/or bonds in the open ring bridge. 4. The method for processing chemical reaction information according to claim 2 or 3, further comprising: determining that the reaction is a ring reduction reaction if the amount is less than that of a ring reduction reaction. 6. In the second step, after combining at least two ring-opening bridges that share a B-type bond or at least two ring-closing bridges that share a C-type bond, a cross-ring reaction is performed from this combination. A method for processing chemical reaction information according to claim 2 or 3, characterized in that the method comprises: determining the chemical reaction information. 7. After the first step and before the second step, (I) to (IV
), wherein at least one basic ring is detected for each type of ring, and in the second step, the chemical reaction is classified based on the combination of the basic rings. How reaction information is processed. 8. A method for processing chemical reaction information according to claim 1, wherein the reaction information in (a) to (d) above is obtained as a reaction term and/or code. 9. A method for processing chemical reaction information according to claim 1, characterized in that the reaction information (a) to (d) above is recorded and stored in association with an imaginary transition structure and/or a bonding table. 10. The method for processing chemical reaction information according to claim 1, wherein a chemical reaction can be searched based on the reaction information of (a) to (d) above. 11. A method of processing information regarding a chemical reaction that produces at least one product from at least one starting material, the information regarding the chemical reaction being formed by combining a topologically superimposed structure of the starting material and a structure of the product. between (1)
The bond between nodes that exists in common in the starting material and the product material, (2) the bond between nodes that exists only in the starting material, and (3) the bond between nodes that exists only in the product material are respectively expressed separately. 1) a ring appearing in the imaginary transition structure and/or the connection table, at least (1) After extracting an invariant ring consisting only of bonds between nodes containing bonds, we transform this invariant ring into (I) a reactive invariant ring in which at least one node of the ring is joined to a bond in (2) and/or (3). (II) a completely invariant ring in which no node of the ring is connected to the bonds of (2) and (3); and 2) a step in which the reactive invariant ring is classified into (2) and (3) Based on the nodes and/or bonds shared with the reaction chain consisting of alternating bonds, the chemical reaction can be classified into the following six types: (a) Substitution reaction, (b) Addition reaction , (c) elimination reaction, (d) π-rearrangement reaction, (e) conjugate addition reaction, (f) conjugate elimination reaction. 12. In the above bond table, nodes are indicated by their types and consecutive numbers, and bonds between nodes are represented by a pair of numbers (a, b) [where a is an integer representing the bond multiplicity in the starting material, and b is an integer representing the change in bond multiplicity in a chemical reaction], and in the first step, an invariant ring consisting only of bonds between nodes satisfying the conditions a≠0 and a+b≠0 is created. 12. The method of processing chemical reaction information according to claim 11, wherein the chemical reaction information is extracted. 13. The above second step is determined to be a substitution reaction if i) the reactive constant ring shares one node with the reactive group, and ii) the reactive constant ring shares one node with the reactive group; ), if they share one bond,
iii) If the reactive unchangeable ring shares one bond (3) with the reactive ring, it is determined that it is an elimination reaction; iv) The reactive unchangeable ring is determined to be an elimination reaction. If the reaction group shares one bond each with (2) and (3), it is determined that it is a π-rearrangement reaction, and v) the reactive invariant ring shares one bond with the reaction group (2). If the two and one bond of (3) are shared, it is determined that it is a conjugate addition reaction, or vi) the reactive invariant ring shares one bond of (2) and (3) with the reactive invariant ring. 12. The method of processing chemical reaction information according to claim 11, further comprising: determining that the reaction is a conjugate-elimination reaction if two bonds of 14. In the first step, after extracting two or more invariant rings, at least one basic ring is detected among these invariant rings, and the basic ring is classified as either a reactive invariant ring or a completely invariant ring. 12. A method for processing chemical reaction information according to claim 11. 15. The method for processing chemical reaction information according to claim 11, wherein the reaction information in (a) to (f) above is obtained as a reaction term and/or code. 16. A method for processing chemical reaction information according to claim 11, characterized in that the reaction information (a) to (f) above is recorded and stored in association with an imaginary transition structure and/or a bonding table. 17. Claim 11, characterized in that a chemical reaction can be searched based on the reaction information of (a) to (f) above.
Processing method of chemical reaction information described in Section.