运用分子模拟计算和NMR研究确定化合物3-(3,5-二甲基-2-吡咯亚甲基)-5-溴-吲哚酮的绝对构型  

IDENTIFIED GEOMETRICAL ISOMER OF COMPOUND 3-(3,5-DIMETHYL-2-PYRROLYL METHYLENE)-5-BROMO-INDOLONE BY USING THEORETICAL CALCULATION AND \{\}\+1H NMR

作　　者：郑志兵[1] 胡远东[1] 崔光耀[1] 谢云德[1] 焦克芳[1] 李松[1] 

机构地区：[1]军事医学科学院毒物药物研究所,北京100850

出　　处：《波谱学杂志》1999年第5期455-460,共6页Chinese Journal of Magnetic Resonance

基　　金：国家杰出青年科学基金;国家重点基础研究发展规划;国家863 计划;军事医学科学院创新研究启动基金

摘　　要：用ＭＭ２ 和半经验ＡＭ１ 方法对化合物进行计算，获得化合物两种构型的原子间距离参数，依据１Ｈ ＮＭＲ 产生ＮＯＥ 效应所需条件预报分子中可能存在的ＮＯＥ．通过与实验测得的核磁共振ＮＯＥ 效应结果对比。The methods of MM2 and AM1 of MOPAC97 was used to calculate the molecular geometrical isomers. The distance parameters of the atoms of the two configurations of the molecule were calculated, and the possible NOE effects were predicted according to the necessary condition of having NOE between atoms. The geometrical configuration of the molecule was confirmed by contrasting the results of experimental and predicted NOE effects. \;

关 键 词：MM2 AM1 NOE 构型 吲哚酮 分子模拟 NMR 

分 类 号：O626.4[理学—有机化学]