作　　者： ; ; ; ;

机构地区： 北京中医药大学中药学院

出　　处： 《色谱》 2005年第3期223-228,共6页

摘　　要： 利用比较分子场分析(CoMFA)方法,建立了烷基取代苯、氯代苯、多环芳烃和二硝基取代芳烃等4类结构相近的化合物在甲醇/水体系中反相C18柱上的保留参数a,c值与其三维结构之间关系的定量模型。前3类化合物所得到的3个模型的交叉验证相关系数q2均大于0.5,其中针对烷基取代苯、氯代苯所建立的两个模型的非交叉验证相关系数r2大于0.995,表明模型具有较好的预测能力。该研究结果对进一步开展化合物液相色谱保留参数与其三维结构关系的研究提供了思路和方法。 A novel method to predict retention parameters of liquid chromatography is developed. By determining their lowest energy conformation, molecules are aligned according to one specific rule and the scope of the molecular field is defined around the aligned molecules. A positively charged sp^3 carbon probe atom is used to calculate the characters of the molecular field such as the electrostatic and steric interaction energies. Then partial least square (PLS) method is exploited to analyze relationships between the a, c parameters of compounds and characters of the molecular field and finally comparative molecular field analysis (CoMFA) models are built, which are exploited to study three-dimensional quantitative structure-retention relationship (QSRR) between the a, c parameters of compounds in methanol/water on a reversed-phase C 18 column and the characters of the molecular field. The models are applied to four different forms of arenes: alkylation-substituted benzenes, multi-ring arenes, chlorobenzenes and dinitro-substituted arenes. The results of PLS analyses show that three-dimensional models are obtained from the first three forms. The cross-validated q^2 of the first three models are all above 0.5 and the non-cross-validated r^2 of the first two forms are even above 0.995, so the predictive abilities of these models are considerable. The model of dinitro-substituted arenes is not so reasonable. The possible reason is that the nitro-substitutions are on different benzene rings. The novel method explored can be utilized to predict the retention parameters of the compounds, which are unknown but have the same kind of structure with the known compounds, and also provide information about the class of the compounds. The results of this project can be applied to direct the further study of the relationship between three-dimensional quantitative structure and retention parameters of liquid chromatography.

关 键 词： 液相色谱 定量结构 保留相关关系 比较分子场分析 化合物

领　　域： [理学] [理学]