| 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 |
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| 引用本文： | 谌其亭,余般梅,等.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):469-474. |
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| 作者姓名： | 谌其亭 余般梅 |
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| 作者单位： | 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 |
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| 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 |
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| 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.
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| 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 |
| 收稿时间： | 2000-10-25 |
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):469-474. |
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| Authors: | SHEN Qi-ting YU Ban-mei YUAN Xiao-yan ZHANG Meng-jun LI Zhi-liang |
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| Institution: | 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 |
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| 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. |
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| Keywords: | Carbon-13 Nuclear Magnetic Resonance Spectrometry Chemical Shift Sum Novel M-index Structural parameterization Alkanes |
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