香茶菜属植物二萜化合物核磁共振碳谱模拟  

Spectroscopic simulation of ^(13)C nuclear magnetic resonance of diterpenoids of isodon species

作　　者：仝建波[1] 张生万[1] 马云霞[1] 李改仙[2] 

机构地区：[1]山西大学化学化工学院,山西太原030006 [2]晋中学院化学化工系,山西晋中030600

出　　处：《化工学报》2007年第4期975-979,共5页CIESC Journal

基　　金：山西省工业攻关项目基金(2006031204);山西省研究生创新基金项目~~

摘　　要：Atomic electronegativity interaction vector (AEIV) and atomic hybridization state index (AHSI) were used for establishing the quantitative structure-spectroscopy relationship(QSSR) model of 13C NMR chemical shifts of isodon diterpenoid compounds.Multiple linear regression (MLR) and computational neural network (CNN) were used to create the models,and the estimation stability and generalization ability of the models were strictly analyzed by both internal and external validations.The established MLR and CNN models were correlated with experimental values and the correlation coefficients of model estimation,leave-one-out (LOO)cross-validation (CV),and predicted values of external samples were Rcum=0.9724,RCV=0.9723,Qext=0.9738 (MLR);Rcum=0.9957,Qext=0.9956 (CNN),respectively.The results indicated that CNN gave significantly better prediction of 13C NMR chemical shifts for isodon diterpenoids than MLR.Satisfactory results showed that AEIV and AHSI were obviously good for modeling 13C NMR chemical shifts of isodon diterpenoid compounds.Atomic electronegativity interaction vector （AEIV） and atomic hybridization state index （AHSI） were used for establishing the quantitative structure-spectroscopy relationship （QSSR） model of ^13C NMR chemical shifts of isodon diterpenoid compounds. Multiple linear regression （MLR） and computational neural network （CNN） were used to create the models, and the estimation stability and generalization ability of the models were strictly analyzed by both internal and external validations. The established MLR and CNN models were correlated with experimental values and the correlation coefficients of model estimation, leave-one-out （LO0） cross-validation （CV）, and predicted values of external samples were Rcum - 0. 9724, RCV= 0. 9723, Qext = 0. 9738 （MLR） ; Rcum = 0. 9957, Qext = 0. 9956 （CNN）, respectively. The results indicated that CNN gave significantly better prediction of ^13C NMR chemical shifts for isodon diterpenoids than MLR. Satisfactory results showed that AEIV and AHSI were obviously good for modeling ^13C NMR chemical shifts of isodon diterpenoid compounds.

关 键 词：香茶菜属植物二萜化合物 定量结构波谱相关 ^13C NMR化学位移 原子电性作用矢量 原子杂化状态指数 

分 类 号：O641.1[理学—物理化学]