核磁共振碳谱研究:应用分子子图指数估计与预测卤代烃化学位移  

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

作　　者：袁晓燕[1] 陈刚[2] 邱细敏 余般梅[4] 黄莺 李志良 

机构地区：[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

出　　处：《波谱学杂志》2000年第4期317-322,共6页Chinese Journal of Magnetic Resonance

基　　金：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

摘　　要：系统研究了核磁共振碳谱 ( 1 3CNMR)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 .Systematic studies were made on graph theory in quantitative structureactivity/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 carbon13 nuclear magnetic resona nce (\+\{13\}C 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\-\{q=1\}b\-qg\-q=b*X\%=44.124+30.216\$X\-1\$+11.672\$X\-2\$-14.591\$X\-3\$-72.819\$X\-4\$ \$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.

关 键 词：核磁共振碳谱 卤代烃 化学位移 VMSG 

分 类 号：O623.2[理学—有机化学]