基于手性电性距离矢量的手性有机酸保留指数研究  

Study on the retention indexes of chiral organic acids by chiral electronegaty distance vector

作　　者：冯长君[1,2] 李鸣建[1,2] 刘长宁[1,2] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221008 [2]徐州市生物质燃料工程技术研究中心,江苏徐州221008

出　　处：《华中科技大学学报（自然科学版）》2010年第5期129-132,共4页Journal of Huazhong University of Science and Technology(Natural Science Edition)

基　　金：国家自然科学基金资助项目(20776149);清华大学环境模拟与污染控制国家重点联合实验室基金资助项目(KJ2007001);江苏省高校自然科学基金资助项目(08KJD610003);徐州工程学院培育课题资助项目(XKY2008313;XKY2009208)

摘　　要：将手性指数引入电性距离矢量,建立手性电性距离矢量(cMK).通过多元回归方法研究16种手性有机酸(6种手性羟酸和10种手性氨基酸)的薄层色谱保留指数与cMK的定量构效关系(QSAR),经最佳变量子集回归建立最佳三元数学模型,传统的判定系数为0.909,逐一剔除法(LOO)的交互验证系数为0.856.研究结果表明,该模型具有良好的稳健性及预测能力.根据进入该模型的3个手性电性距离矢量(cM1,cM5,cM15)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和分子的手性特征.新建手性电性距离矢量对手性有机酸的保留指数表征是合理且有效的.A novel chiral electronegaty distance vector （CMK） was found by introducing a chiral index into a electronegative distance vector. This vector was studied by using the multivariate statistical regression for the quantitative structure-retention index relationship （QSRR） between the thin-layer chromatoram retention indices of 16 kinds of chiral organic acids（6 hydroxyl acids and 10 amino acids） and cMn. After the optimal three-parameter QSRR model has been set up by leaps-and-bounds regression analysis, it is verified that the traditional correlation coefficient and the cross-validation correla- tion coefficient of leave-one-out （LOO） are 0. 909 and 0. 856, respectively. The results show that this model is highly reliable and predictive from a point of view of the statistics. According to the three parameters （cM1, CM5, cM15） of the model, it is known that the decisive factors to affect the retention index of a chiral organic acid are the two-dimensional structure characteristic and the chiral characteristic of the molecular. The results show that the new parameter CMK is rational and efficient to express the retention indexes of the chiral organic acids. Therefore, an effective method has been found to predicate the retention indexes of the chiral organic acids.

关 键 词：羟基酸 氨基酸 保留指数 电性距离矢量 多元回归方法 构效关系(QSAR) 

分 类 号：O623.65[理学—有机化学]