摘要
在修正分子连接性指数mXtv的基础上,建立能够揭示分子手性信息的手性连接性指数mcXtv。通过多元回归方法研究18种手性有机酸(8种羟基酸和10种氨基酸)的薄层色谱保留指数-RM与mcXtv的定量构效关系(QSRR),经最佳变量子集回归建立最佳二元QSRR模型,其传统判定系数R2为0.915,逐一剔除法的交互验证系数Q2为0.878。结果证明,该模型具有良好的稳健性及预测能力,优于Kier的连接性指数。根据进入该模型的2个手性连接性指数0cXvp,4cXvpc可知,影响手性有机酸保留指数的主要因素是分子的二维结构特征及其手性特征。新建手性连接性指数对手性有机酸的保留指数表征是合理有效的。
A better chiral connectivity index ^m cXt^v is obtained by extending the molecular connectivity index ^mXt^v.The new indice mcXtv can describe the chiral information of chiral molecules.The quantitative structure-retention index relationship（QSRR）between mcXtv and the thin-layer chromatogram retention index-RM of 18 chiral organic acids（8 hydroxyl acids and 10 amino acids）is investigated with the multivariate statistical regression.The optimal two-parameter QSRR model is set up by leaps-and-bounds regression analysis,and its traditional correlation coefficient R^2 and the cross-validation correlation coefficient Q^2 of leave-one-out（LOO）are 0.915 and 0.878 respectively.The results show that the model from extended topological indices has good reliability and predictive ability and is better than that of Kier ＇ s connectivity indices.From the two chiral connectivity indices ^0 cXp^v,^4 cXpc^v,it can be seen that the two-dimensional structure and the chiral characteristics of the molecular are the decisive factors affecting the the retention index of the chiral organic acids.The results show that the parameter mcXtv is rational and efficient for representing the retention indexes of the chiral organic acids.
出处
《南京理工大学学报》
EI
CAS
CSCD
北大核心
2012年第2期359-363,共5页
Journal of Nanjing University of Science and Technology
基金
国家自然科学基金(21075138)
江苏省高校自然科学基金(08KJD610003)
徐州市科技局基金(XZZD1104)
贾汪区科技局基金(XM10A05)
关键词
羟基酸
氨基酸
保留指数
分子连接性指数
手性指数
定量构效关系
hydroxyl acids
amino acids
retention indexes
molecular connectivity indexes
chiral indexes
quantitative structure-retention index relationship
