鱼腥草挥发性成分的定量结构与保留指数相关性研究

Quantitative Relationship Between Molecular Structure and Retention Index of Volatile Compounds from Houttuynia cordata Thunb

为研究鱼腥草挥发性成分的构效关系,采用分子连接性指数、分子形状指数和电性拓扑态指数表征鱼腥草挥发性成分的分子结构,用多元线性回归/逐步回归对模型变量进行筛选,建立定量结构-保留相关性模型,基于多元回归获得对鱼腥草挥发性成分的保留指数(RI)作出精确估算的保留相关模型,得到回归方程的相关系数达到0.991。利用留一法检验模型稳定性和预测能力,检验的相关系数均在0.99以上,结果表明,分子连接性指数、分子形状指数和电性拓扑态指数能合理和有效的表征鱼腥草挥发性成分的保留指数。

The quantitative structure-retention index relationships （QSRR） of 56 volatile compounds in Houttuynia cordata Thunb were studied, using molecular connectivity indices, molecular shape indices and the electrotopological state indices to describe the chemical structure of the volatile compounds. Various multiple linear regression models were established with variable screening by the stepwise multiple regression technique and statistics. QSRR for estimating retention index （RI）of volatile compounds in Houttuynia cordata Thunb were achieved based on multiple regression, and the regression equations were proposed with the correlation coefficient 0.991. In order to test the stability and prediction ability of the model, the leave-oneout procedure was performed and good results （R 0.99）were obtained. These results indicate that molecular connectivity indices, molecular shape indices and the electrotopological state indices have good rationality and efficiency for attribute RI of volatile compounds of Houttuynia cordata Thunb.