人工神经网络法预测有机物物性研究(Ⅲ)——分子相似性与取代苯的物性

Study on the NMR Chemical Shift Nonequivalence of Diastereomeric Amides MTPEA

本文采用相似性计算方法将化合物结构信息变量转换为相似系数变量，并以相似系数作为人工神经网络输入参数，预测多元取代苯的疏水分配系数、硝化反应产率分布和烷基苯的汽化焓．结果与文献值符合较好．

The chemical shift nonequivalence in various NMR methods of some selected groups from diastereomeric amides 2 methoxy 2 tri fluoromethyl 2 phenylethylamine (MTPEA) are studied by using four optically active carboxylic acids as chiral derivatizing agents. And 1H; 19 F and 13 C NMR chemical shift differences of the selected probe groups from diastereomeric amides MTPEA were found separately as 0.02～ 0.164 (△δOCH 3); 0.095～0.599 (△δCF 3) and 0.10～0.74 (△δNHCH 2) ppm.