一个取代的1, 5-苯并二氮杂卓的晶体结构及构象研究

用X射线衍射方法测定了4-苯甲酰基-3-(邻氯苯基)-1-乙酸乙酯基-1a-苯基-1,1a,2,3-四氢化-4H-环丙胺-1,2-a]1,5]-苯并二氯杂卓化合物的晶体结构,晶体结构测定结果表明分子核心骨架二氮杂卓为类船式构象。用动力学模拟退火(SimulatedAnnealing)方法对分子进行了构象分析,结果表明分子中的二氮杂卓七元环具有三种较稳定的构象,其中以船式构象为最稳定,并存在着明显的芳环堆积作用。分子中七元环同时并接苯环和三元环,且环中的N(2)-C(12)-C(11)-N(1)有π键成分,大大限制了七元环构象的相互转换。

The crystal structure and conformation study of a substituted 1, 5- benzodiazepine

The crystal structure of 4-benzoyl-3-(o-chlorophenyl)-l- ethoxycarbonyl-1a-phenyl-1, 1a, 2, 3-tetrahydro-4H-azirino-1, 2-a]1, 5]-benzodiazepine was determined by X-ray diffraction method. The result indicates that the conformation of the core skeleton is a twist-boat. The dynamic study was carried out using simulated annealing method. Three typical conformations were found, of which the boat conformation is the most stable one and the aromatic effect was observed.