波谱学杂志 ›› 2000, Vol. 17 ›› Issue (6): 469-474.

• 研究论文 • 上一篇    下一篇

基于新的整数型分子图论指数M系统探索烷烃核磁共振碳谱(13C NMR)化学位移和CSS规律

谌其亭1,2, 余般梅1,3, 袁晓燕4, 张梦军1, 李志良1   

  1. 1. 重庆大学环境与化学化工学院, 重庆 400044;
    2. 长沙电力大学应用化学系, 长沙 410004;
    3. 国防科技大学理学院应用物理系, 长沙 410073;
    4. 长沙大学物理与化学系, 长沙 410003
  • 收稿日期:2000-10-25 出版日期:2000-12-05 发布日期:2018-01-11
  • 作者简介:谌其亭(1965-),女,学士,讲师(长沙电力大学访问学者)
  • 基金资助:
    霍英东基金;国家春晖计划项目教育部启动基金;国家教委与机械部跨世纪学术带头人专项基金资助课题

APPROACH TO CHEMICAL SHIFT SUM OF 13C NMR SPECTROSCOPY IN ALKANES BASED ON A NOVEL MOLECULAR GRAPH THEORETICAL INDEX M

SHEN Qi-ting1,2, YU Ban-mei1,3, YUAN Xiao-yan4, ZHANG Meng-jun1, LI Zhi-liang1   

  1. 1. College of Environment and Chemistry and Chemical Engineering(CECCE), Laboratory of Green Chemistry and Molecular Pharmacy(LGCMP), Chongqing University, Chongqing 400044;
    2. Department of Applied Chemistry, Changsha Electrical Power University, Changsha 410004;
    3. Department of Applied Physics Changsha Institute of Technology, Changsha 410073;
    4. Department of Chemistry and Physics, Changsha University, Changsha 410003
  • Received:2000-10-25 Online:2000-12-05 Published:2018-01-11

摘要: 系统研究了核磁共振碳谱与化学位移和规律,以及拓扑图论方法在定量结构波谱关系(QSSR)中的应用.本文基于路径长度矢量p=p1,p2,p3,…,pm)组合研究提出了一种新的整数型拓扑图论指数M=(p1+p2)+(p1-p3),并发现它与烷烃13C NMR化学位移和有良好线性相关性:回归方程及其统计参数为CSS=+14.329* M-21.089;n=65,R=0.991,SD=7.684,F=3648.021,U=215381.656,Q=3719.563;交互校验CV结果为:R=0.990,R2(01)=0.981,SD(01)=8.086,F(01)=3288.113,U(01)=214982.172,Q(01)=4119.042.

关键词: 定量构谱关系QSAR/QSPR, 图论指数M, 路径长度p1, 13C NMR, 化学位移, 烷烃

Abstract: Systematic studies were made on carbon-13 nuclear magnetic resonance (13C NMR) and its regularity of chemical shift sum (CSS). In this paper, a novel integer molecular graph-theoretical invariant, called M-index, was developed and found to be excellently correlated with 13C NMR CSS of alkanes with good results through cross validation (CV) of the leave one out (LOO) procedure:CSS=14.329* M-21.089; n=65,R=0.991,SD=7.684,F=3648.021, U=215381.656, Q=3719.563; CV:R=0.990, R2(01)=0.981, SD(01)=8.086, F(01)=3288.113, U(01)=214982.172, Q(01)=4119.042.

Key words: Carbon-13 Nuclear Magnetic Resonance Spectrometry, Chemical Shift Sum, Novel M-index, Structural parameterization, Alkanes

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