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金属丝桃蒽酮结构变化的理论研究
引用本文:张红雨.金属丝桃蒽酮结构变化的理论研究[J].化学学报,1999,57(7):667-671.
作者姓名:张红雨
作者单位:山东师范大学生物系,动物抗性生物学省重点实验室,济南,250014
基金项目:山东师范大学博士科研启动基金资助课题
摘    要:用MMX和AM1方法对金属桃蒽酮(HYP)结构变化过程的生成热进行了计算.发现:1.HYP1,2位OH可越过20kJ/mol左右的势,绕C--O键旋转而形成分子内氢键,并估算出键能约为10kJ/mol;2.HYP其他四个OH也可进行类似的构象变化,势垒在26kJ/mol左右,相应分子内氢键键能约为20kJmol;3.HYP分子内氢传递产生的异构体在能量上不稳定,进而在基础上探讨了1,2位OH分子内氢键的形成对HYP光敏活性的影响。

关 键 词:金丝桃蒽酮  构象  氢键  抗肿瘤药  分子力学
修稿时间:1998年6月15日

Theoretical study on structure change of hypericin
ZHANG Hong-Yu.Theoretical study on structure change of hypericin[J].Acta Chimica Sinica,1999,57(7):667-671.
Authors:ZHANG Hong-Yu
Abstract:MMX and AMI methods were employed to calculate heat of formation of hypericin(HYP) in the process of structure change. It was found that (i) Hydroxyls of HYP at position 1,2 could form intramolecular hydrogen bond(IHB) through crossing a barrier of about 20kJ/mol and rotating around C-0 bond, and the hydrogen bond energy was estimated to be approximately 10kJ/mol. (ii) By rotating other four hydroxyls, the conformation of HYP could be changed in similar processes. The barriers were about 26kJ/mol, and the corresponding hydrogen bond energies were about 20kJ/mol. (iii) Isomers of HYP generated through intramolecular hydrogen transfer were not thermally stable. In addition, the influences of forming IHB between hydroxyls at position 1,2 on photosensitivity of HYP were investigated as well.
Keywords:hypericin  intramolecular hydrogen bond  conformation  MMX method  AM1 method
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