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

By 孙命, 张欣, 王瑾玲, 缪方明, 金声 and 谅炯

Abstract

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.The crystal structure of 4-benzoyl-3-(o - chlorophenyl) - 1 - ethoxycarbonyl - la phenyl - 1,la,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.http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000079931200012&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701SCI(E)中文核心期刊要目总览(PKU)中国科学引文数据库(CSCD)304402-4085

Topics: 1, 1,5 - benzodiazepine, crystal structure, biological activity, conformation, aromatic stacking, 5-苯并二氮杂, 晶体结构, 生理活性, 构象, 芳环堆积
Publisher: 化学学报
Year: 1999
DOI identifier: 10.3321/j.issn:0567-7351.1999.04.012
OAI identifier: oai:localhost:20.500.11897/226434
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