紫花前胡挥发油的多种组分的结构表征及其保留时间的估计和预测  

Structural Characterization of Some Components of Peucedanum Decursivum Maxim and the Estimation and Prediction of Their Retention Time

作　　者：兰玉坤[1] 聂金媛[1] 李志良[1] 

机构地区：[1]重庆大学化学化工学院,重庆400044

出　　处：《精细化工》2004年第5期342-348,360,共8页Fine Chemicals

基　　金：重庆市应用基础项目[01-3-6];霍英东基金[98];国家春晖计划教育部启动基金[99-1-4/38];重庆大学研究生创新基金[03-5-8]资助项目

摘　　要：用分子电距矢量(MEDV)对紫花前胡挥发油的62种组分在GCMS中的保留时间进行了定量构效关系的研究。通过多元线性回归,得到的相关系数R=0 958。用逐步回归的方法筛选7个变量进行建模,相关系数R=0 957,再用留一法(Leave one out,LOO)交互检验对模型进行评价,得到的相关系数RCV=0 933。所以此模型具有较好的稳定性和预测能力。Quantitative structure—activity relationship (QSAR) studies of the retention time of 62 components of Peucedanum decursivum Maxim were performed,using molecular electronegativity—distance vector(MEDV).Through multiple linear regression (MLR),the correlation coefficient 0.958 is achievesd.We select 7 vectors to build the model through the method of stepwise multiple regression (SMR),the correlation coefficient of which is 0.957.Then the model is evaluated by performing the cross validation with the leave-one-out (LOO) procedure to give R_(CV)=0.933.So we can get the conclusion that the stability and predictability of the model is good.

关 键 词：分子电距矢量 紫花前胡 结构与保留时间 

分 类 号：R284[医药卫生—中药学]