基于福井函数计算方法的Fries重排反应机理研究  

Mechanism research of Fries rearrangement based on Fukui function

作　　者：李振礼 张瑞文 沈嘉佳 刘洋[1] 杨华丽[1] 程卯生[1] LI Zhenli;ZHANG Ruiwen;SHEN Jiajia;LIU Yang;YANG Huali;CHENG Maosheng(Key Laboratory of Structure-Based Drug Design and Discovery(Shenyang Pharmaceutical University),Ministry of Education,Shenyang 110016,China)

机构地区：[1]沈阳药科大学基于靶点的药物设计与研究教育部重点实验室,辽宁沈阳110016

出　　处：《中国药物化学杂志》2024年第1期1-6,共6页Chinese Journal of Medicinal Chemistry

摘　　要：目的利用福井函数计算方法对反应位点进行预测,探究喹啉类化合物N3苯环上Fries重排反应的机理。方法针对分子间重排和分子内重排两种反应机理,分别进行反应底物的福井函数计算,并通过合成实验进行验证。结果与结论在喹啉类化合物N3的Fries重排反应中,以分子内重排解释其反应机理更为合理。The Fries rearrangement plays an important role in the syntheses of various drugs.The current widely recognized mechanisms of Fries rearrangement are intermolecular mechanism and intramolecular mechanism.In this article,the mechanism of Fries rearrangement on the phenyl ring of quinoline compound N3 was explored by calculating and predicting reaction sites using Fukui functions,then the result was verified through synthetic experiments.The results indicate that the intramolecular rearrangement mechanism is more reasonable for quinoline compound N3,which provides a new research idea for exploring the mechanism of Fries rearrangement reaction.

关 键 词：FRIES重排 福井函数 反应位点预测 

分 类 号：R914[医药卫生—药物化学]