手性三唑类化合物的QSRR研究  

Study of QSRR of chiral triazolyl compounds

作　　者：冯长君[1] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221008

出　　处：《华中科技大学学报（自然科学版）》2011年第7期18-21,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(21075138);江苏省高校自然科学基金资助项目(08KJD610003);贾汪科技局基金资助项目(XM10A05);徐州工程学院培育课题(XKY2009208)

摘　　要：基于手性碳原子上取代基的次序规则定义了新型手性指数(Xj),将其引入电距矢量(Mf)建立手性电距矢量(c Mf).手性电距矢量与26种手性三唑类化合物在2种纤维素类手性固定相(Chiralcel OD和ChiralcelOJ)上的3类高效液相色谱(HPLC)容量因子(ND,RD,RJ)具有良好的相关性.通过最佳变量子集回归方法,建立了它们二元或三元的QSRR模型.ND,RD和RJ的复相关系数(R2)依次为0.868,0.992和0.925,相应逐一剔除法交叉验证系数(Q2)依次为0.789,0.982和0.863,表明这些模型具有良好的预测能力与稳健性.模型显示分子中-CH3,-CH2-,CH-,-NH-和-O-等基团间的相互作用是影响手性三唑类化合物容量因子的主要因素.The chiral index（Xj） was defined on the basis of the order of substituents on a chiral carbon atom,and a chiral electronegaty distance vector（cMf） was found by introducing the chiral index into a electronegative distance vector（Mf）.The cMf was correlated well with three HPLC（high performance liquid chromatography） capacity factors（ND,RD and RJ） of twenty-six chiral triazolyl compounds on two cellulose chiral stationary phases（chiralcel OD and chiralcel OJ）.Two-parameter or three-parameter quantitative structure-retention relationship（QSRR） models were developed with the leaps and bounds regression.The multiple conventional correlation coefficients（R2） of ND,RD,and RJ were 0.868,0.992,and 0.925 respectively.The multiple across-validated coefficients（Q2） of the leave-one-out（LOO） cross-validation for ND,NJ,RD,and RJ were 0.789,0.982,and 0.863 respectively,indicating the model′s good predictive ability and stability.The models show that the interaction among the —CH3,—CH2—,CH—,—NH—,—O— in a molecule are main capacity factors of triazolyl chiral compounds.

关 键 词：手性三唑类化合物 手性指数 手性电距矢量 高效液相色谱 容量因子 定量结构一保留指数相关性 

分 类 号：O641.6[理学—物理化学]