CN108010101A - A kind of method for drawing molecule fragment 2D perspective views - Google Patents

A kind of method for drawing molecule fragment 2D perspective views Download PDF

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Publication number
CN108010101A
CN108010101A CN201711365367.3A CN201711365367A CN108010101A CN 108010101 A CN108010101 A CN 108010101A CN 201711365367 A CN201711365367 A CN 201711365367A CN 108010101 A CN108010101 A CN 108010101A
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CN
China
Prior art keywords
perspective views
steric hindrance
molecule fragment
molecule
atom
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Pending
Application number
CN201711365367.3A
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Chinese (zh)
Inventor
蓝宇
白若鹏
李英姿
朱磊
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Chongqing University
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Chongqing University
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Publication date
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Priority to CN201711365367.3A priority Critical patent/CN108010101A/en
Publication of CN108010101A publication Critical patent/CN108010101A/en
Pending legal-status Critical Current

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Classifications

    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06T—IMAGE DATA PROCESSING OR GENERATION, IN GENERAL
    • G06T11/00—2D [Two Dimensional] image generation
    • G06T11/003—Reconstruction from projections, e.g. tomography

Abstract

Propose a kind of method for drawing molecule fragment 2D perspective views.The origin cause of formation of stereoselectivity greatly comes from steric hindrance, and in practice for complicated molecule, steric hindrance is difficult to observe from geometry.We design and have used 2D atom projection models the present invention, and the distance of chiral induction segment and paper is represented by different colours, can intuitively know the position that steric hindrance produces, spatial chemistry is become more directly perceived.

Description

A kind of method for drawing molecule fragment 2D perspective views
Technical field
The invention belongs to the technical field of Physical Organic Chemistry, and in particular to a kind of side for drawing molecule fragment 2D perspective views Method.
Background technology
The origin cause of formation of stereoselectivity is essentially from steric hindrance.But in practice for complicated molecule, steric hindrance is from geometry Structure is difficult intuitively to observe.In this regard, we design and have used 2D atom projection models, represented by different colours chiral Segment and the distance of paper are induced, the position that steric hindrance produces can be intuitively known, spatial chemistry is become more directly perceived.
Embodiment
With reference to embodiment, the invention will be further described：
Embodiment
We join alkene and thiazolone γ-addition reaction (such as in seminar's joint study new with National University of Singapore Lu one 2D atom projection models are used when Fig. 2), chiral phosphine amino acid segment spatial distribution is represented by different colours.Can from figure To find out, when thiazolone substrate reacts with it, thiazole blue NH groups hydrogen bond activation under with red CH2Shown carbanion Reaction, steric hindrance smaller when macoradical is located at position.Therefore, R anomeric products 12R is obtained.
The 2D atoms projection model is also applied to a series of transition metal-catalyzed enantio-selectivities and is coupled instead by us Ying Zhong.For example, the ketone of the enantio-selectivity (Fig. 3 (a)) of the synthesizing hydrogenated benzofuran of rhodium catalysis, nitrogen nitrogen phosphine coordination iridium catalysis is not Symmetric hydrogenation etc. (Fig. 3 (b)).
Brief description of the drawings
Fig. 1 is the 2D atom projection model figures of catalyst
Fig. 2 is connection alkene and thiazolone γ-addition reaction and phosphine-connection alkene complex compound 2D atom projection models
Fig. 3 is the 2D atom projection models of the rhodium complexes such as (a) DPPE, homotropilidene；(b) nitrogen nitrogen phosphine coordination iridium hydrogen network Compound 2D atom projection models.
The method used：
The invention discloses a kind of method for drawing molecule fragment 2D perspective views, need to be realized by matlab.This method is in solid The field such as selectivity and steric hindrance has broad application prospects；In addition, this method makes spatial chemistry become more using simplicity Add directly perceived.

Claims (2)

  1. A kind of 1. method for drawing molecule fragment 2D perspective views.
  2. 2. drawing the method for molecule fragment 2D perspective views according to claim 1, comprise the following steps：
    Step 1, optimizes molecular structure using quantum chemistry calculation software (Gaussian etc.), takes target molecule coordinate and atom Radius；
    Step 2, figure is done under matlab；
    According to such as issuing orders, input coordinate file, it is possible to obtain corresponding 2D perspective views
    Step 3,2D project map analysis and render.
CN201711365367.3A 2017-12-18 2017-12-18 A kind of method for drawing molecule fragment 2D perspective views Pending CN108010101A (en)

Priority Applications (1)

Application Number Priority Date Filing Date Title
CN201711365367.3A CN108010101A (en) 2017-12-18 2017-12-18 A kind of method for drawing molecule fragment 2D perspective views

Applications Claiming Priority (1)

Application Number Priority Date Filing Date Title
CN201711365367.3A CN108010101A (en) 2017-12-18 2017-12-18 A kind of method for drawing molecule fragment 2D perspective views

Publications (1)

Publication Number Publication Date
CN108010101A true CN108010101A (en) 2018-05-08

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Family Applications (1)

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CN201711365367.3A Pending CN108010101A (en) 2017-12-18 2017-12-18 A kind of method for drawing molecule fragment 2D perspective views

Country Status (1)

Country Link
CN (1) CN108010101A (en)

Citations (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN1301254A (en) * 1998-03-17 2001-06-27 帕克·休斯研究所 Nonnucleoside inhibitors of reverse transcriptase for the treatment of hiv-infection
CN103425477A (en) * 2012-05-25 2013-12-04 张健 Method and system for drawing chemical micro molecules on Web based on Java Script
US20140278284A1 (en) * 2012-07-16 2014-09-18 Sun Yat-Sen University Calculation method for molecular volume and comparison method for shapes of two molecules

Patent Citations (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN1301254A (en) * 1998-03-17 2001-06-27 帕克·休斯研究所 Nonnucleoside inhibitors of reverse transcriptase for the treatment of hiv-infection
CN103425477A (en) * 2012-05-25 2013-12-04 张健 Method and system for drawing chemical micro molecules on Web based on Java Script
US20140278284A1 (en) * 2012-07-16 2014-09-18 Sun Yat-Sen University Calculation method for molecular volume and comparison method for shapes of two molecules

Non-Patent Citations (2)

* Cited by examiner, † Cited by third party
Title
尘中远: "contourf以及griddata生成网络问题", 《HTTPS://WWW.ILOVEMATLAB.CN/THREAD-463331-1-1.HTML》 *
罗小玲 等: "Ni(0)催化炔醛偶联反应中配体作用的理论研究", 《中国科学:化学》 *

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