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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.
A new chiral index (Xj) was defined based on the order of substituents on chiral carbon atoms, which was introduced into the electric distance vector (Mf) to establish the chiral electric distance vector (c Mf). The chiral electric distance vector and 26 kinds of hands There was a good correlation between the three kinds of high performance liquid chromatography (HPLC) capacity factors (ND, RD, RJ) of sex triazoles in two kinds of cellulose chiral stationary phases (Chiralcel OD and Chiralcel OJ) (QSRR) model of their binary or ternary variables was established.The regression coefficients (R2) of ND, RD and RJ were 0.868, 0.992 and 0.925 respectively, and the corresponding one-by-one method of cross validation coefficient 0.789, 0.982 and 0.863, indicating that these models have good predictive ability and robustness.The model shows that the interaction between -CH3, -CH2-, CH-, -NH- and -O- and other groups in the molecule is an influence on chiral Triazole compounds capacity factor of the main factors.