磁共振碳谱研究:应用分子子图指数估计与预测卤代烃化学位移

波谱学杂志 ›› 2000, Vol. 17 ›› Issue (4): 317-322.

磁共振碳谱研究:应用分子子图指数估计与预测卤代烃化学位移

袁晓燕^1,2, 陈刚², 邱细敏³, 余般梅⁴, 黄莺^2,5, 李志良^2,5

1. 长沙大学化学与物理系, 长沙 410003;
2. 湖南大学化学化工学院化学系, 长沙 410082;
3. 湖南医学专科学校药学与化学系, 长沙 410012;
4. 国防科技大学理学院应用物理系, 长沙 400044;
5. 湖南中医学院药学分院基础部, 长沙 410007

收稿日期:1999-11-29 修回日期:2000-04-18 出版日期:2000-08-05 发布日期:2018-01-11
作者简介:袁晓燕,女,1950年出生,副教授
基金资助:
国家教委霍英东基金;国家自然科学基金;机械部学术带头人才专项基金

ON ¹³C NMR SPECTROSCOPY:APPROACH TO QUANTITATIVE MOLECULAR MODELLING (QMM) FOR CHEMICAL SHIFT (CSC) IN HALOALKANES BY MULTIPLE LINEAR REGRESSION (MLR) WITH SUBGRAPH INDEX VECTOR (VSG)

YUAN Xiaoyan^1,2, CHEN Gang², QIU Ximin³, YU Banmei⁴, HUANG Ying^2,5, LI Zhiliang^2,5

1. Department of Chemistry and Physics, Changsha University, Changsha 410003;
2. College of Chemistry and Chemical Engineering. Institute of Chemometrics and Pharmacy ICP, Hunan University, Changsha 410082

Received:1999-11-29 Revised:2000-04-18 Online:2000-08-05 Published:2018-01-11

摘要/Abstract

摘要： 系统研究了核磁共振碳谱(¹³C NMR)与化学位移规律及其定量构谱关系(QSSR).本文提出了一组含多元素组成的分子子图指数矢量(VMSG),并发现它与卤代烃化学位移(CSRX)有很好线性相关性.采用多元线性回归(MVLR)进行准确估计与预测,结果良好.

关键词: 核磁共振碳谱(¹³C NMR), 定量构谱关系(QSSR), 分子子图指数矢量(VMSG), 化学位移和(CSRX), 多元线性回归(MVLR), 分子图形学(MGT), 卤代烃(RX)

Abstract: Systematic studies were made on graph theory in quantitative structure-activity/property relationships(QSAR/QSPR). Here Quantitative Molecular Modelling (QMM) was done on quantitative structure-spec trum relationship (QSSR) studies. The regularity of chemical shift (CSC) for carbon-13 nuclear magnetic resona nce (¹³C NMR) in 70 Haloalkanes was modelled and/or predicted by using a set of novel chemical graph indices, called molecular topological subgraph index vector (VSG), the newly developed SGI descriptors with R > 0.95 as an equation of multiple variables:
CSC=∑_q=1^Qb_qg_q=b^*X=44.124+30.216X₁+11.672X₂-14.591X₃-72.819X₄ N=45,R=0.9741,SD=22.7612,F=185.6123,U=384642.0000,Q=20722.875 where q=1 to 4 (F,Cl,Br,I), with good results.

Key words: Quantitative structure activity/property/spectrum relationships (QSAR/QSPR/QSSR).Quantitative Molecular Modelling (QMM), Chemical shift sum (CSS), Carbon-13 nuclear magnetic resonance (¹³C NMR), Haloalkanes, Novel chemical graph indices, Integrated molecular topological subgraphv ector (VMSG,g)

袁晓燕, 陈刚, 邱细敏, 余般梅, 黄莺, 李志良. 磁共振碳谱研究:应用分子子图指数估计与预测卤代烃化学位移[J]. 波谱学杂志, 2000, 17(4): 317-322.

YUAN Xiaoyan, CHEN Gang, QIU Ximin, YU Banmei, HUANG Ying, LI Zhiliang. ON ¹³C NMR SPECTROSCOPY:APPROACH TO QUANTITATIVE MOLECULAR MODELLING (QMM) FOR CHEMICAL SHIFT (CSC) IN HALOALKANES BY MULTIPLE LINEAR REGRESSION (MLR) WITH SUBGRAPH INDEX VECTOR (VSG)[J]. Chinese Journal of Magnetic Resonance, 2000, 17(4): 317-322.

[1]	武亚新, 曹晨忠, 滕丽丽. 由¹³C NMR化学位移测定值确定烷烃生成焓[J]. 波谱学杂志, 2019, 36(1): 65-73.
[2]	谌其亭, 袁晓燕, 曹晨忠, 刘树深, 刘海玲, 李志良. 以新型原子距边矢量ν估计和预测烷烃核磁共振碳谱(¹³C NMR)化学位移(CSC) [J]. 波谱学杂志, 2001, 18(2): 175-185.
[3]	谌其亭1,2, 袁晓燕2,3, 曹晨忠4, 刘树深2,5, 刘海玲5, 李志良2. 以新型分子距边矢量ν估计和预测烷烃核磁共振碳谱(¹³C NMR)化学位移和(CSS*)[J]. 波谱学杂志, 2001, 18(1): 51-60.
[4]	袁晓燕, 陈刚, 邱细敏, 杨南林, 谌其亭, 李志良. 应用分子子图指数估计与预测烷烃核磁共振碳谱位移和[J]. 波谱学杂志, 1999, 16(5): 441-447.