原子电性距离矢量用于萜类化合物核磁共振碳谱的QSSR研究  

Atomic electro negativity distance vector applied to quantitative structurespectrum relationship study on 13C NMR chemical shift of terpenoid

作　　者：仝建波[1] 曾晖[2] 张生万[1] 彭传友[2] 乔华[1] 张巧霞[2] 李志良[2] 

机构地区：[1]山西大学化学化工学院,太原030006 [2]重庆大学化学化工学院

出　　处：《原子与分子物理学报》2007年第2期374-378,共5页Journal of Atomic and Molecular Physics

基　　金：山西省研究生创新基金;山西省首届中青年拔尖创新人才专项基金;重庆市应用基础项目(01-3-6)

摘　　要：本文利用原子电性距离矢量(Atomic Electro Negativity Distance Vector,AEDV)和原子杂化状态指数(Atomic Hybridization State Index,AHSI),对萜类化合物中碳原子进行结构表征,并与其核磁共振碳谱(13C NMR)建立了优良的定量构谱相关(QSSR)模型.采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验。其结果表明,AEDV,AHSI与13C NMR谱化学位移显著相关.Atomic electro negativity distance vector （AEDV） and atomic hybridization state index （AHSI） were employed here for QSSR model establishment of ^13C NMR chemical shift of carbon atoms in terpenoid compounds. A satisfactory result was obtained that correlation coefficient of the built model is 0. 9746. The estimation stability and generalization ability of these models were strictly analyzed by both internal and external validations. The results show that AEDV and AHSI are good linear relative to ^13C NMR chemical shifts of terpenoid.

关 键 词：定量构谱相关 萜类化合物 ^13C NMR 原子电性距离矢量 

分 类 号：O641.12[理学—物理化学]