| 核磁共振碳谱研究:烷烃化学位移和(CSS)与分子路径指数矢量(VPM) |
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| 引用本文： | 夏之宁,余般梅,袁晓燕,莫立宇,何萍,邓益群,李志良.核磁共振碳谱研究:烷烃化学位移和(CSS)与分子路径指数矢量(VPM)[J].波谱学杂志,1999,16(3):243-254. |
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| 作者姓名： | 夏之宁 余般梅 袁晓燕 莫立宇 何萍 邓益群 李志良 |
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| 作者单位： | 1. 重庆大学化学化工学院, 重庆 400044;2. 国防科学技术大学应用物理系长沙 410073;3. 湖南大学化学化工学院, 长沙 410082;4. 长沙大学化学系, 长沙 410003;5. 湖南环境保护学校基础科学部, 长沙 410004 |
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| 基金项目： | 国家自然科学基金,国家教育部霍英东基金,优秀年轻教师基金 |
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| 摘 要： | 系统研究了核磁共振碳谱和化学位移规律及其定量构谱关系(QSSR).本文研究了一组十元素分子路径指数矢量VPM,并发现它与烷烃化学位移和CCS有良好线性相关性.采用多元线性回归进行准确估计与预测,结果优良.
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| 关 键 词： | 核磁共振波谱 化学位移和(CSS) 分子路径指数矢量(VPM) 烷烃 定量构谱关系(QSSR) 多元线性回归 |
| 收稿时间： | 1998-10-12 |
ON 13C NMR SPECTROSCOPY:Approach to Chemical Shift Sum (CSS) in Alkanes by Stepwise Multiple Linear Regression (SMR) with Molecular Path Index Vector (VPM) |
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| Xia Zhining,Yu Banmei,Yuan Xiaoyan,Mo Liyu,He Ping,Deng Yiqiong,Li Zhiliang.ON 13C NMR SPECTROSCOPY:Approach to Chemical Shift Sum (CSS) in Alkanes by Stepwise Multiple Linear Regression (SMR) with Molecular Path Index Vector (VPM)[J].Chinese Journal of Magnetic Resonance,1999,16(3):243-254. |
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| Authors: | Xia Zhining Yu Banmei Yuan Xiaoyan Mo Liyu He Ping Deng Yiqiong Li Zhiliang |
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| Institution: | 1. College of Chemistry and Chemical Engineering, Institute of Molecular Pharmacy/IMP, Chongqing University, Chongqing 400044;2. Department of Applied Physics, Changsha Institute of Technology, Changsha 410073;3. College of Chemistry and Chemical Engineering, Institute of Chemometrics and Pharmacy/ICP, Hunan University, Changsha 410082 |
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| Abstract: | Systematic studies were made on graph theory in quantitative structure-activity/property relationships (QSAR/QSPR). Here, molecular modelling was done on quantitative structure-spectra relationship (QSSR) studies. Chemical shift sums (CSS) for 13C NMR in alkanes were well correlated with a set of molecular graph indices, called path of length one through ten, as a simple set of multiple linear regression equations:
CSS=b* P or CCS= bi*(I=b0+b1p1+b2p2+b3p3+b4p4+…+bnpn
=b0+b1p1+b2p2+…+bqpq= bipi=b *p
where i=1 to I, q=1 to 9, with good results (r=0.9965). |
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| Keywords: | Molecular modelling Chemical topology Graph Theory QSAR/QSPR/QSSR 13 C NMR Chemical Shift Sum/ CSS Alkanes Integrator path index vector/ (VPM P) |
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