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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为类船式构象.用动力学模拟退火(Simulated Annealing)方法对分子进行了构象分析,结果表明分子中的二氮杂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. Benzoyl-3- (o-chlorophenyl) -1-acetate-1-phenyl-1,1a, 2,3-tetrahydro-4H-cyclopropylamine- The crystal structure and crystal structure of [1,2-a] [1,5] -benzodichloridate show that the core framework of diazepine is a ship-like conformation. Simulated Annealing Methods The conformational analysis of the molecule showed that the seven-membered ring of diazepine in the molecule has three stable conformations, of which the ship conformation is the most stable, and the obvious aromatic ring stacking exists. The ring is connected to both the benzene ring and the three-membered ring, and the N (2) -C (12) -C (11) -N (1) in the ring has a π bond, which greatly limits the mutual conversion of the seven- .