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以取代苯和顺丁烯二酸酐为起始原料,通过Friedel-Crafts酰基化反应、酯化、aza-Michael加成、环合、脱水等过程,合成了11种未见文献报道的2-乙氧羰基(羧基)-4-取代苯基-2,3-二氢-1H-苯并[b][1,4]二氮杂(4a~4g和6a~6d)化合物.通过1H NMR,IR,MS和元素分析确定了目标产物的结构,对合成目标化合物的反应条件、选择性进行了较详细的研究,提出了可能的反应机理.对新合成的目标化合物进行了体外抑菌活性测试,结果表明,部分化合物显示了一定的抑菌活性,并表现出对不同菌株的抑菌活性具有一定的选择性和特异性.采用密度泛函理论方法在B3LYP/6-31G水平上对所合成的11种目标化合物进行了几何全优化和计算,研究其微观结构和抑菌活性之间的关系,结果表明,N(11)和C=N可能分别是所合成的该类化合物与细菌(枯草杆菌)和真菌(白色念珠菌和新型隐球菌)发生作用的主要活性部位.
By substituting benzene and maleic anhydride for the starting materials, 11 unreported 2-ethoxy ethers were synthesized by Friedel-Crafts acylation, esterification, aza-Michael addition, cyclization and dehydration. (Carboxy) -4-substituted phenyl-2,3-dihydro-1H-benzo [b] [1,4] diazepine (4a to 4g and 6a to 6d) , MS and elemental analysis to determine the structure of the target product, the synthesis of the target compound reaction conditions, the selectivity of a more detailed study, put forward the possible reaction mechanism.New antibacterial activity of the target compound was tested, The results showed that some of the compounds showed some antibacterial activity and showed some selectivity and specificity for the antibacterial activity of different strains.Using the density functional theory (DFT) at B3LYP / 6-31G level, The results showed that N (11) and C = N may be the compounds synthesized with bacteria (Bacillus subtilis ) And fungi (Candida albicans and Cryptococcus neoformans) play a major role in the active site.