CN103678947A - Method and system for determining long chain organic compound structure by using carbon spectrum data - Google Patents
Method and system for determining long chain organic compound structure by using carbon spectrum data Download PDFInfo
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Abstract
The invention provides a method and a system for determining a long chain organic compound structure by using nuclear magnetic resonance carbon spectrum data. The method comprises the following steps of inputting the carbon spectrum data of the long chain organic compound with an undetermined structure, and setting a parameter condition of the input carbon spectrum data, wherein the parameter condition comprises a deuterium reagent and a tolerance value; extracting the carbon spectrum data of an organic compound with a known structure matched with the deuterium reagent in the parameter condition from a database, and reading the carbon spectrum data into a temporary table; circularly comparing each group of carbon spectrum data in the temporary table and the input carbon spectrum data, wherein each group of carbon spectrum data in the temporary table comprises precise carbon spectrum data and non-precise carbon spectrum data; recording the number of carbon spectrum values of each group of carbon spectrum data in the temporary table successfully matched with the input carbon spectrum data; calculating the matching similarity of each group of carbon spectrum data in the temporary table and the input carbon spectrum data. By the method, research time is reduced, the scientific research efficiency is improved, and the scientific research cost is reduced.
Description
Technical field
The present invention relates to a kind of part carbon-13 nmr spectra data of utilizing and determine fast the method and system of long-chain organic compound structure.
Background technology
Carbon-13 nmr spectra (Carbon-13 Nuclear Magnetic Resonance,
13c-NMR) technology starts to be applied to compound structure analysis in the seventies in last century, it is high that carbon spectrum data have degree of accuracy, distribution range is wide, overlapping few, the advantages such as easy identification, become the fingerprint characteristic of determining organic compound structure, accumulated so far the carbon-13 nmr spectra data of approximately 50,000 long-chain organic compounds.
In organic chemistry research field, the structure of unknown compound separation being obtained according to carbon-13 nmr spectra data is determined, is all to rely on personal experience and manual By consulting literatures data all the time.Personal experience needs accumulation for a long time, and has larger subjectivity and limitation, and in addition, organic compound is of a great variety, and complex structure, even if be engaged in the expert of carbon-13 nmr spectra research all one's life, also can only be proficient in the carbon spectrum signature of part of compounds.Carbon-13 nmr spectra data are distributed in domestic and international more than 500 and plant periodical, and span reaches more than 40 years, consult very difficult.
Utilize above-mentioned conventional method, even if determine the structure of the long-chain compound of having delivered in a document, also often need the time of a couple of days to several weeks, if documents and materials are inadequate, also need this compound to carry out multiple wave spectrum test, as two dimensional NMR, ultraviolet, infrared etc., wasted a large amount of time and funds; For in document from unpublished new long-chain compound, conventionally need the time of several weeks to several months, the serious speed that has affected research.
For long-chain organic compound molecule, in side chain, often there are 5 to dozens of CH
2group, and connected with each other, because chemical environment is similar, these CH
2carbon-13 nmr spectra data differ less, be often deposited in together, be not easily distinguishable, in document for these CH
2carbon spectrum data be all to provide a segment limit conventionally, and it is not specifically belonged to, this has just caused the carbon spectrum data of this compounds to have serious incompleteness.In document, the carbon spectrum value of long-chain organic compound is often comprised of two parts, accurately carbon spectrum numerical value (each carbon atom has concrete carbon spectrum numerical value) and non-accurate carbon spectrum numerical value (this part carbon atom does not have concrete carbon spectrum numerical value, only provides a scope).If adopt conventional carbon spectrum data comparing method, only can compose numerical value by more accurate carbon, even the experimental data of same long-chain organic compound and data in literature are compared, the similarity obtaining also can be very low, is unfavorable for carrying out intelligent retrieval with computing machine.
Summary of the invention
To the object of the invention is in order addressing the above problem, to provide a kind of carbon-13 nmr spectra data of utilizing to determine fast the method and system of long-chain organic compound structure.
To achieve these goals, technical scheme of the present invention is as follows:
Utilize carbon-13 nmr spectra data to determine a method for long-chain organic compound structure, comprise the steps:
(1) carbon of input structure long-chain organic compound undetermined spectrum data, set the Parameter Conditions of the carbon spectrum data of inputting, and described Parameter Conditions comprises deuterated reagent, tolerance and whma weighted value;
(2) carbon that extracts in database the known organic compound of the structure of mate with deuterated reagent in above-mentioned parameter condition is composed data and reads in temporary table;
(3) the carbon spectrum data of respectively organizing in temporary table are carried out to recycle ratio pair with the carbon spectrum data of inputting, the carbon spectrum data of respectively organizing in described interim list comprise accurate carbon spectrum data and non-accurate carbon spectrum data;
(4) record in temporary table and respectively organize carbon spectrum data and the successful carbon spectrum of the carbon spectrum Data Matching value number of inputting, the described carbon spectrum value number that the match is successful is divided into the accurate carbon spectrum value number that the match is successful and the non-accurate carbon spectrum value number that the match is successful;
(5) in calculating temporary table, respectively organize carbon spectrum data and compose the matching similarity of data with the carbon of inputting,
Wherein, a is whma weighted value, a+b=1,0<a<1,0<b<1;
(6) if matching similarity >=60% records numbering and matching similarity that this group carbon is composed organic compound corresponding to data, show result.
Wherein, whma weighted value refers to the weighted value with whma name.
Preferably, recycle ratio in described step (3) to specific implementation is: each carbon spectrum value in each carbon spectrum data in temporary table is compared with inputted carbon spectrum data successively, if the carbon spectrum value of comparing is non-exact value, it is value range, minimum value in this value range is deducted to tolerance, maximal value adds tolerance, obtains comparing value range; If the carbon spectrum value of comparing is exact value, this exact value is deducted respectively and adds tolerance, obtain comparing value range; If the carbon of inputting spectrum data fall into above-mentioned comparison value range, the match is successful for this carbon spectrum value.
Preferably, the span of described a is 0.4-0.8, and the span of described b is 0.6～0.2.The long-chain number that the value of a and b can be inputted compound in the number of compound carbon spectrum data and database according to user compares readjust.
Preferably, during matching similarity >=80% in described step (6), record the numbering of organic compound corresponding to these group carbon spectrum data.
Preferably, the span of described tolerance is 0.5-2.
The present invention also provides a kind of system of utilizing carbon-13 nmr spectra data to determine long-chain organic compound structure, and described system comprises:
Load module, for the carbon spectrum data of input structure long-chain organic compound undetermined, sets the Parameter Conditions of the carbon spectrum data of inputting, and described Parameter Conditions comprises deuterated reagent, tolerance and whma weighted value;
Storage module, the elementary cell of building database, carbon spectrum data, structure and the title of the long-chain organic compound that storage configuration is known;
Processing module, the carbon spectrum data of respectively organizing that meet Parameter Conditions in storage module are extracted, and carry out recycle ratio pair with inputted carbon spectrum data, the successful carbon spectrum of record matching value number, calculates according to the carbon spectrum value number that the match is successful the carbon of respectively organizing carbon spectrum data and inputting and composes the matching similarity of data;
Output module, exports to user by the compound information of matching similarity >=60%;
Maintenance module, for importing and the dimension family of back-stage management, data.
Preferably, described compound information comprises the title of compound, molecular formula, structural drawing and documentation & info.
Preferably, the computing formula of described matching similarity is
Wherein, a+b=1,0<a<1,0<b<1.
beneficial effect
Compared with prior art, the present invention obtains the computing method of the matching similarity between carbon spectrum data according to the carbon spectrum data characteristic of long-chain organic compound, and develop a kind of method of utilizing carbon-13 nmr spectra data to determine long-chain organic compound structure, the method combines with system, has obtained a kind of easy, system of determining reliably, fast long-chain organic compound structure.The advantage of the method is, can by the carbon spectrum data of structure compound undetermined fast with database in the carbon of the known compound of the structure of the enormous amount of including compose data and compare, according to matching similarity computing formula, find fast and accurately the carbon of the compound undetermined with structure to compose the carbon spectrum data of matching similarity >=60% of data, and help deterministic laminate structures according to the number percent of concrete matching similarity.Save search time, improve scientific research efficiency.Utilize the present invention, make the time of determining a long-chain compound skeleton by time a few hours to several weeks, shorten to several seconds.Save reasearch funds.Utilize the present invention, only utilize carbon spectrum and molecular weight just can determine the structure of a long-chain compound, saved test infrared, ultraviolet, the expenses such as two dimensional NMR spectrum, only 1 compound just can be saved 1000 yuan for researchist.
accompanying drawing explanation
Fig. 1 is the process flow diagram of the inventive method;
Fig. 2 is the structural representation of system of the present invention.
Embodiment
For better explanation the object, technical solutions and advantages of the present invention, below in conjunction with the drawings and specific embodiments, the invention will be further described.
Embodiment 1
Utilize carbon-13 nmr spectra data to determine a method for long-chain organic compound structure, comprise the steps:
1, user inputs 14,14.1,22.67,31.91,33.42,34.77,51.56,70.11,72.4,77.4,84.93,
174.94, setting solvent option is CDCl
3, tolerance is 1.
2, from database, to retrieve solvent be CDCl to system
3two groups of carbon spectrum data:
Compound number is 5, and carbon spectrum value is 14.1,14.1,33.42,34.77,51.56,70.11,72.4,77.4,84.93,174.94,22.67-31.91.Wherein 22.67-31.91 is non-accurate carbon spectrum value.
Compound number is 250, and carbon spectrum value is 14,56.8,102.3,119.4,129.9,130,151.7,161.2,181.8,183,22.4-32.
Above-mentioned two groups of data are read in temporary table.
The carbon spectrum data of 3, two groups of carbon in temporary table being composed to data and user's input are carried out recycle ratio pair,
From being numbered 5 compound, start comparison:
(1) first carbon spectrum value that compound number is 5 is 14.1, and adding respectively and deduct tolerance 1, to obtain comparison scope be 13.1-15.1, and the carbon spectrum data of user's input are 14,14.1,22.67,31.91,33.42,34.77,
51.56,70.11,72.4,77.4,84.93,174.94, wherein carbon spectrum value 14 falls into above-mentioned comparison scope 13.1-15.1 just, the carbon spectrum Data Matching success of first carbon spectrum value 14.1 and user's input, record matching success number is 1, accurately the match is successful that number is 1 for carbon spectrum value.
(2) second carbon spectrum value that compound number is 5 is 14.1, add respectively and deduct tolerance 1 and obtain comparing scope 13.1-15.1, and with the carbon spectrum data 14.1,22.67,31.91,33.42,34.77,51.56 of user's input,
70.11,72.4,77.4,84.93,174.94 comparisons are successively (in the carbon spectrum data of user's input, the match is successful with compound number first carbon spectrum value that is 5 for carbon spectrum value 14, therefore no longer compare), carbon spectrum value 14.1 falls into above-mentioned comparison scope 13.1-15.1 just, and second carbon spectrum value 14.1 is successful with the carbon spectrum Data Matching of user's input, record matching success number is 2, and accurately the match is successful that number is 2 for carbon spectrum value.
(3) the 3rd the carbon spectrum value that compound number is 5 is 33.42, add respectively and deduct tolerance 1 and obtain comparing scope 32.42-34.42, and with the carbon spectrum data 22.67,31.91,33.42,34.77,51.56 of user's input,
70.11, 72.4, 77.4, 84.93, 174.94 comparisons are successively (in the carbon spectrum data of user's input, the match is successful with compound number second the carbon spectrum value that be 5 for carbon spectrum value 14.1, therefore no longer compare), carbon spectrum value 22.67 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 31.91 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 33.42 falls into above-mentioned comparison scope 32.42-34.42 just, the 3rd carbon spectrum value 33.42 is successful with the carbon spectrum Data Matching of user's input, record matching success number is 3, accurately the match is successful that number is 3 for carbon spectrum value.
(4) the 4th the carbon spectrum value that compound number is 5 is 34.77, add respectively and deduct tolerance 1 and obtain comparing scope 33.77-35.77, and with the carbon spectrum data 22.67,31.91,34.77,51.56,70.11 of user's input,
72.4, 77.4, 84.93, 174.94 comparisons are successively (in the carbon spectrum data of user's input, the match is successful with compound number the 3rd the carbon spectrum value that be 5 for carbon spectrum value 33.42, therefore no longer compare), carbon spectrum value 22.67 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 31.91 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 34.77 falls into above-mentioned comparison scope 33.77-35.77 just, the 4th carbon spectrum value 34.77 is successful with the carbon spectrum Data Matching of user's input, record matching success number is 4, accurately the match is successful that number is 4 for carbon spectrum value.
(5) the 5th the carbon spectrum value that compound number is 5 is 51.56, add respectively and deduct tolerance 1 and obtain comparing scope 50.56-52.56, and with the carbon spectrum data 22.67,31.91,51.56,70.11,72.4 of user's input,
77.4,84.93,174.94 comparisons are successively (in the carbon spectrum data of user's input, the match is successful with compound number the 4th the carbon spectrum value that be 5 for carbon spectrum value 34.77, therefore no longer compare), carbon spectrum value 22.67 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 31.91 does not fall into comparison scope, mate unsuccessfully, carbon spectrum value 51.56 falls into above-mentioned comparison scope 50.56-52.56 just, the carbon spectrum Data Matching success of the 5th carbon spectrum value 51.56 and user's input, record matching success number is 5, and accurately the match is successful that number is 5 for carbon spectrum value.
(6) the 6th the carbon spectrum value that compound number is 5 is 70.11, add respectively and deduct tolerance 1 and obtain comparing scope 69.11-71.11, and with the carbon spectrum data 22.67,31.91,70.11,72.4 of user's input,
77.4,84.93,174.94 comparisons are successively (in the carbon spectrum data of user's input, the match is successful with compound number the 5th the carbon spectrum value that be 5 for carbon spectrum value 51.56, therefore no longer compare), carbon spectrum value 22.67 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 31.91 does not fall into comparison scope, mate unsuccessfully, carbon spectrum value 70.11 falls into above-mentioned comparison scope 69.11-71.11 just, the carbon spectrum Data Matching success of the 6th carbon spectrum value 70.11 and user's input, record matching success number is 6, and accurately the match is successful that number is 6 for carbon spectrum value.
(7) the 7th the carbon spectrum value that compound number is 5 is 72.44, add respectively and deduct tolerance 1 and obtain comparing scope 71.44-73.44, and with the carbon spectrum data 22.67,31.91,72.4,77.4,84.93 of user's input,
174.94 comparisons are successively (in the carbon spectrum data of user's input, the match is successful with compound number the 6th the carbon spectrum value that be 5 for carbon spectrum value 70.11, therefore no longer compare), carbon spectrum value 22.67 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 31.91 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 72.4 falls into above-mentioned comparison scope 71.44-73.44 just, the 7th carbon spectrum value 72.44 is successful with the carbon spectrum Data Matching of user's input, record matching success number is 7, and accurately the match is successful that number is 7 for carbon spectrum value.
(8) the 8th the carbon spectrum value that compound number is 5 is 77.4, add respectively and deduct tolerance 1 and obtain comparing scope 76.4-78.4, carbon spectrum data 22.67 with user's input, 31.91, 77.4, 84.93, 174.94 comparisons are successively (in the carbon spectrum data of user's input, the match is successful with compound number the 7th the carbon spectrum value that be 5 for carbon spectrum value 72.4, therefore no longer compare), carbon spectrum value 22.67 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 31.91 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 77.4 falls into above-mentioned comparison scope 76.4-78.4 just, the 8th carbon spectrum value 77.4 is successful with the carbon spectrum Data Matching of user's input, record matching success number is 8, accurately the match is successful that number is 8 for carbon spectrum value.
(9) the 9th the carbon spectrum value that compound number is 5 is 84.93, add respectively and deduct tolerance 1 and obtain comparing scope 83.93-85.93, carbon spectrum data 22.67 with user's input, 31.91, 84.93, 174.94 comparisons are successively (in the carbon spectrum data of user's input, the match is successful with compound number the 8th the carbon spectrum value that be 5 for carbon spectrum value 77.4, therefore no longer compare), carbon spectrum value 22.67 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 31.91 does not fall into comparison scope, mate unsuccessful, carbon spectrum value 84.93 falls into above-mentioned comparison scope 83.93-85.93 just, the 9th carbon spectrum value 84.93 is successful with the carbon spectrum Data Matching of user's input, record matching success number is 9, accurately the match is successful that number is 9 for carbon spectrum value.
(10) the tenth the carbon spectrum value that compound number is 5 is 174.94, and the carbon spectrum data of user's input also remain 22.67,31.91,174.94, just match with the 3rd data, record matching success number is 10, and accurately the match is successful that number is 10 for carbon spectrum value.
(11) the tenth the carbon spectrum value that compound number is 5 is 22.67-31.91, reading minimum value is that 22.67-1 is 21.67, maximal value is that 31.91+1 is 32.91, comparison scope is 21.67-32.91, and the carbon spectrum data of user's input also remain 22.67,31.91, carbon spectrum value 22.67 falls into above-mentioned scope just, the match is successful, and number is 11 to calculate that the match is successful, and the match is successful that number is 1 for non-accurate carbon spectrum value; Continue to read next carbon spectrum value 31.91, also just within scope, number that the match is successful is 12, and the match is successful that number is 2 for non-accurate carbon spectrum value.
4, calculate and to be numbered 5 compound and to compose the matching similarity of data with the carbon of input:
Wherein, the carbon spectrum value number that the match is successful is 12, it is 12 that the carbon spectrum of inputting is worth total number, the accurate carbon spectrum value number that the match is successful is 10, and in the carbon spectrum data of the compound that in temporary table, label is 5, accurately carbon spectrum value number is 10, a=0.6, b=0.4, similarity is 12/12 * 0.6+10/10 * 0.4=1, and two compound similarities are 100%, completely similar.Record this compound information.
5, according to the carbon spectrum data that are numbered 250 compound in the method comparison temporary table in step 3:
Number that the match is successful is 4, and the match is successful that number is 2 for non-accurate carbon spectrum value.
6, calculate and to be numbered the similarity that 250 compound and the carbon of input are composed data:
Similarity is 4/12 * 0.6+2/10 * 0.4=0.28, is less than 60%, and both are less than 0.6 at similarity, does not think that the carbon spectrum data that are numbered 250 compound and user's input have similarity, do not record this compound.
7, will show compound be 5 and relevant information to user, and advise that both have similarity.
Embodiment 2
Load module, for the carbon spectrum data of input structure long-chain organic compound undetermined, sets the Parameter Conditions of the carbon spectrum data of inputting, and described Parameter Conditions comprises deuterated reagent, tolerance and weighted value a;
Storage module, the elementary cell of building database, carbon spectrum data, structure and the title of the long-chain organic compound that storage configuration is known;
Processing module, the carbon spectrum data of respectively organizing that meet Parameter Conditions in storage module are extracted, and carry out recycle ratio pair with inputted carbon spectrum data, the successful carbon spectrum of record matching value number, the matching similarity that calculates the carbon spectrum data of respectively organizing carbon spectrum data and inputting according to the carbon spectrum value number that the match is successful, the computing formula of described matching similarity is
Output module, exports to user by the compound information of matching similarity >=60%, and described compound information comprises the title of compound, molecular formula, structural drawing and documentation & info.
Maintenance module, for importing and the dimension family of back-stage management, data.
The concrete using method of native system is identical with embodiment 1.
More than show and described ultimate principle of the present invention, principal character and advantage of the present invention.The technician of the industry should understand; the present invention is not restricted to the described embodiments; what in above-described embodiment and instructions, describe is principle of the present invention; the present invention also has various changes and modifications without departing from the spirit and scope of the present invention, and these changes and improvements all fall in claimed scope of the present invention.The protection domain that the present invention requires is defined by appending claims and equivalent thereof.
Claims (8)
1. utilize carbon-13 nmr spectra data to determine a method for long-chain organic compound structure, it is characterized in that, comprise the steps:
(1) carbon of input structure long-chain organic compound undetermined spectrum data, set the Parameter Conditions of the carbon spectrum data of inputting, and described Parameter Conditions comprises deuterated reagent, tolerance and whma weighted value;
(2) carbon that extracts in database the known organic compound of the structure of mate with deuterated reagent in above-mentioned parameter condition is composed data and reads in temporary table;
(3) the carbon spectrum data of respectively organizing in temporary table are carried out to recycle ratio pair with the carbon spectrum data of inputting, the carbon spectrum data of respectively organizing in described interim list comprise accurate carbon spectrum data and non-accurate carbon spectrum data;
(4) record in temporary table and respectively organize carbon spectrum data and the successful carbon spectrum of the carbon spectrum Data Matching value number of inputting, the described carbon spectrum value number that the match is successful is divided into the accurate carbon spectrum value number that the match is successful and the non-accurate carbon spectrum value number that the match is successful;
(5) in calculating temporary table, respectively organize carbon spectrum data and compose the matching similarity of data with the carbon of inputting,
Wherein, a is whma weighted value, a+b=1,0<a<1,0<b<1;
(6) if matching similarity >=60% records numbering and matching similarity that this group carbon is composed organic compound corresponding to data, show result.
2. method according to claim 1, it is characterized in that, recycle ratio in described step (3) to specific implementation is: each carbon spectrum value in each carbon spectrum data in temporary table is compared with inputted carbon spectrum data successively, if the carbon spectrum value of comparing is non-exact value, it is value range, minimum value in this value range is deducted to tolerance, and maximal value adds tolerance, obtains comparing value range; If the carbon spectrum value of comparing is exact value, this exact value is deducted respectively and adds tolerance, obtain comparing value range; If the carbon of inputting spectrum data fall into above-mentioned comparison value range, the match is successful for this carbon spectrum value.
3. method according to claim 1, is characterized in that, the span of described a is 0.4-0.8, and the span of described b is 0.6-0.2.
4. method according to claim 1, is characterized in that, during matching similarity >=80% in described step (6), records the numbering of organic compound corresponding to these group carbon spectrum data.
5. method according to claim 1, is characterized in that, the span of described tolerance is 0.5-2.
6. utilize carbon-13 nmr spectra data to determine a system for long-chain organic compound structure, described system comprises:
Load module, for the carbon spectrum data of input structure long-chain organic compound undetermined, sets the Parameter Conditions of the carbon spectrum data of inputting, and described Parameter Conditions comprises deuterated reagent, tolerance and whma weighted value;
Storage module, the elementary cell of building database, carbon spectrum data, structure and the title of the long-chain organic compound that storage configuration is known;
Processing module, the carbon spectrum data of respectively organizing that meet Parameter Conditions in storage module are extracted, and carry out recycle ratio pair with inputted carbon spectrum data, the successful carbon spectrum of record matching value number, calculates according to the carbon spectrum value number that the match is successful the carbon of respectively organizing carbon spectrum data and inputting and composes the matching similarity of data;
Output module, exports to user by the compound information of matching similarity >=60%;
Maintenance module, for importing and the dimension family of back-stage management, data.
7. system according to claim 6, is characterized in that, described compound information comprises the title of compound, molecular formula, structural drawing and documentation & info.
8. system according to claim 6, is characterized in that, the computing formula of described matching similarity is
Wherein, a+b=1,0<a<1,0<b<1.
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| CN106053511A (en) * | 2016-05-19 | 2016-10-26 | 上海微谱信息技术有限公司 | Method and device utilizing carbon nuclear magnetic resonance (CNMR) data to determine components of organic mixture |
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| WO2007064865A2 (en) * | 2005-12-01 | 2007-06-07 | Affinium Pharmaceuticals, Inc. | Fabg polypeptides ( 3-oxoacyl- [ acyl-carrier protein ] reductase ) involved in bacterial fatty acid synthesis |
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| CN106053511A (en) * | 2016-05-19 | 2016-10-26 | 上海微谱信息技术有限公司 | Method and device utilizing carbon nuclear magnetic resonance (CNMR) data to determine components of organic mixture |
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