应用分子子图指数估计与预测烷烃核磁共振碳谱位移和  

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

作　　者：袁晓燕[1] 陈刚[1] 邱细敏 杨南林[1] 谌其亭[1] 李志良[1] 

机构地区：[1]湖南大学化学化工学院 [2]湖南医学专科学校药学与化学系,长沙410012

出　　处：《波谱学杂志》1999年第5期441-447,共7页Chinese Journal of Magnetic Resonance

基　　金：国家自然科学基金;国家教委霍英东基金;机械部学术带头人才专项基金

摘　　要：系统地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） ．本文研究了一组多元素分子子图指数矢量（ＶＭＳＧ） ，并发现它与烷烃化学位移和（ＣＣＳＡ） 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 structure activity/property relationships (QSAR/QSPR). Here Quantitative Molecular Modelling (QMM) was done on quantitative structure spectrum relationship (QSSR) studies. The regularity of chemical shift sum (CSS) for \{\}\+\{13\}C NMR in 65 alkanes was modelled and/or predicted by using a set of novel chemical graph indices, called molecular topological subgraph index vector (VMSG). The newly developed SGI descriptors with \$R>0.95\$ as an equation of multiple variables: \$CSS=∑Qq=1b\-qg\-q=b*g=-35.266+29.219g\-1+37.493g\-2+20.707g\-3+30.015g\-4\{+37.547g\-5\}+88.378g\-6+49.369g\-7+92.211g\-8+41.276g\-9+63.070g\-\{10\}, n=65, R=0.9901, SD=8.9466,F=268.34,U=214779.00,Q=4322.2188;CV:n=65, R\+2=0.9587, SD=12.9468, F=125.31\$, where \$q=1\$ to 10 (I,E,2M,3M,4M,3E,4P,4iP,4tB,3Dm), gave good results. \;

关 键 词：核磁共振碳谱 分子子图 指数矢量 烷烃 

分 类 号：O623.11[理学—有机化学]