文献类型：期刊文献

中文题名：有机磷酸酯化合物在N-(3,5-二硝基苯甲酰基)-亮氨酸-丙酰胺固定相上的分离研究

英文题名：The study of separation of four groups organophosphonate derivatives on N-(3,5-dinitrobenzoyl)-L-leucine-n-propylamide stationary phase by molecular modeling

作者：刘冰[1];周勇[1]

第一作者：刘冰

机构：[1]新乡学院化学与化工学院

第一机构：新乡学院化学化工学院

年份：2013

期号：4

起止页码：375-379

中文期刊名：计算机与应用化学

外文期刊名：Computers and Applied Chemistry

收录：北大核心:【北大核心2011】；CSCD:【CSCD2013_2014】；

基金：河南省重点科技攻关项目(112102310535);新乡市重点科技攻关项目(ZG12025)

语种：中文

中文关键词：有机磷酸酯化合物;手性分离;N-(3;5-二硝基苯甲酰基)-亮氨酸;丙酰胺

外文关键词：organophosphonate derivatives enantiomers, separate, N-（3,5-dinitrobenzoyl）-S-leucine chiral stationary phase

摘要：使用高效液相色谱在Pirkle型手性固定相N-(3,5-二硝基苯甲酰基)-亮氨酸-丙酰胺上对4组有机磷酸酯对映异构体进行手性分离。改变流动相的极性,4组化合物获得了不同的分离效果。当溶剂中的异丙醇浓度低于20%时,对映单体均获得基线分离。利用Materials Studio软件建立手性化合物、手性固定相及其手性复合物的三维分子模型,采用分子力学和分子动力学方法模拟研究4种有机磷酸酯化合物与手性固定相的作用情况,结合色谱分离的结果对该类化合物在N-(3,5-二硝基苯甲酰基)-亮氨酸-丙酰胺固定相上的分离机理机理进行探讨,获得了对映异构体的流出顺序。
Four groups organophosphonate derivatives enantiomers were separated on N-（3,5-dinitrobenzoyl）-S-leucine chiral stationary phase. Four compounds have achieved different degree separation with regulating the ratios of 2-propanol in the mobile phase. All of the compounds obtain baseline separation when the ratios of 2-propanol less than 20%. The three-dimensional structures of single enantiotopic chiral compounds, chiral stationary phase and the complex of them had been got with using molecular model and molecular dynamics simulation. Detailed results about the conformational search, the auto-docking and the thermodynamic estimation are presented. The elution order of the enantiomer could be determined from the energy. The predicted bases of chiral discrimination position were obtained by computational results.