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| 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 | |
| 引用本文： | 谌其亭,余般梅,袁晓燕,张梦军,李志良.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[J].波谱学杂志,2000,17(6). |
| 作者姓名： | 谌其亭 余般梅 袁晓燕 张梦军 李志良 |
| 作者单位： | 1. 重庆大学环境与化学化工学院,重庆,400044;长沙电力大学应用化学系,长沙,410004 2. 重庆大学环境与化学化工学院,重庆,400044;国防科技大学理学院应用物理系,长沙,410073 3. 长沙大学物理与化学系,长沙,410003 4. 重庆大学环境与化学化工学院,重庆,400044 |
| 基金项目： | 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 |
| 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13CNMR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 = 1 4.32 9 M -2 1 .0 89;n=65,R =0 .991 ,SD =7.684 ,F =3648.0 2 1 ,U =2 1 5381 .656,Q =371 9.563;交互校验CV结果为 :R =0 .990 ,R2 ( 0 1 ) =0 .981 ,SD( 0 1 ) =8.0 86,F( 0 1 ) =32 88.1 1 3,U( 0 1 ) =2 1 4982 .1 72 ,Q( 0 1 ) =4 1 1 9.0 4 2 . |
| 关 键 词： | 定量构谱关系QSAR/QSPR 图论指数M 路径长度p1 化学位移 烷烃 |
APPROACH TO CHEMICAL SHIFT SUM OF 13C NMR SPECTROSCOPY IN ALKANES BASED ON A NOVEL MOLECULAR GRAPH THEORETICAL INDEX M |
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| SHEN Qi-ting,YU Ban-mei,YUAN Xiao-yan,ZHANG Meng-jun,LI Zhi-liang.APPROACH TO CHEMICAL SHIFT SUM OF 13C NMR SPECTROSCOPY IN ALKANES BASED ON A NOVEL MOLECULAR GRAPH THEORETICAL INDEX M[J].Chinese Journal of Magnetic Resonance,2000,17(6). | |
| Authors: | SHEN Qi-ting YU Ban-mei YUAN Xiao-yan ZHANG Meng-jun LI Zhi-liang |
| Abstract: | Systematic studies were made on carbon-13 nuclear magnetic resonance ( 13 C 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 13 C 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, R\ 2(01)=0.981, SD(01)=8.086, F(01)=3288.113, U(01) =214982.172, Q(01)=4119.042. |
| Keywords: | 13C NMR Carbon-13 Nuclear Magnetic Resonance Spectrometry Chemical Shift Sum Novel M-index Structural parameterization Alkanes |
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