[1]郭林峰,康嫒,陶婧,等.咖啡因N1位水解去甲基反应机理的理论研究[J].西华师范大学学报(自然科学版),2014,35(01):32-35.
 GUO Lin-feng,KANG Yuan,TAO Jing,et al.Study on the Hydrolysis Demethylation Mechanisms of Position N1 of Caffeine[J].Journal of China West Normal University(Natural Sciences),2014,35(01):32-35.
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咖啡因N1位水解去甲基反应机理的理论研究
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《西华师范大学学报(自然科学版)》[ISSN:1673-5072/CN:51-1699/N]

卷:
35
期数:
2014年01期
页码:
32-35
栏目:
出版日期:
2014-03-20

文章信息/Info

Title:
Study on the Hydrolysis Demethylation Mechanisms of Position N1 of Caffeine
作者:
郭林峰康嫒陶婧陈泽琴
西华师范大学化学化工学院,化学合成与污染控制四川省重点实验室,南充637009
Author(s):
GUO Lin-fengKANG YuanTAO JingCHEN Ze-qin
College of Chemistry and chemical engineer,Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province,China West Normal University,Nanchong 637009,China
关键词:
咖啡因水解去甲基反应BH&HLYP
Keywords:
caffeinehydrolysisdemethylation reactionBH&HLYP
分类号:
O643.1
文献标志码:
A
摘要:
基于密度泛函理论,利用BH&HLYP/6311++g(d,p)方法对咖啡因N1位水解去甲基机理进行了研究.主要考察了两条反应路径,路径A为O6氢转移机理,路径B为O2氢转移机理.计算结果表明,路径A略优于路径B,但两条反应路径均需较高的活化能(大于350 kJ·mol-1),因而很难直接通过水解脱去甲基,从而强调了酶的重要催化作用.
Abstract:
The hydrolysis demethylation mechanisms of position N1 of caffeine were explored in this paper by density functional theory at the BH&HLYP/6-311++g(d,p)theory of level.Two pathways were investigated.Pathways A and B involved the O6 and O2 hydrogen transfer mechanisms,respectively.The calculated results show that pathway A is slightly more favorable than pathway B.However,the two pathways both involve high activation energies more than 350 kJ mol-1.Consequently,it is unfeasible for the demethylation of position N1 of caffeine via direct hydrolysis,which emphases the important catalytic role of enzyme.

相似文献/References:

[1]康媛,陶婧,陈秋,等.理论探究咖啡因N3和N7位水解去甲基代谢机理[J].西华师范大学学报(自然科学版),2015,36(04):367.[doi::10.3969/j.issn.1673-5072.2015.04.009]
 KANG Yuan,TAO Jing,CHEN Qiu,et al.Theoretical Study on the Hydrolysis Demethylation Metabolic Mechanisms of Caffeine at N3 and N7 Sites[J].Journal of China West Normal University(Natural Sciences),2015,36(01):367.[doi::10.3969/j.issn.1673-5072.2015.04.009]

备注/Memo

备注/Memo:
收稿日期:2012-12-13 基金项目:国家自然科学基金项目(21203153,21173151);四川省科技厅应用基础项目(2011JY0136);四川省教育厅重点项目(12ZA174);西华师范大学博士启动基金资助项目(11B002). 作者简介:郭林峰(1986-),男,江西吉安人,西华师范大学化学化工学院硕士研究生,主要从事量子化学研究. 通讯作者:陈泽琴(1976-),女,四川内江人,西华师范大学化学化工学院副教授,博士,主要从事量子化学研究.
更新日期/Last Update: 2014-03-20