期刊论文

中文

首都师范大学学报(自然科学版)

1004-9398

2016

37

3

40-46

10.3969/j.issn.1004-9398.2016.03.010

衡阳市科技局基础研究项目（2013KJ23）；

本校为第一机构

采用密度泛函理论的DFT/B3LYP方法和6-311＋G（d,p）基组,对阿莫西林（C_（16）H_（19）N_3O_5S·3H_2O）的UV-Vis光谱、ECD光谱、IR光谱、拉曼光谱、^1HNMR光谱和荧光光谱进行了理论模拟和指认.自然电荷计算表明,^3N、^8N、^6C、^9C原子很可能是其发挥药理活性的亲电和亲核反应部位,Fukui函数图揭露了S原子在阿莫西林分子中发挥药效,苯环、肽键、羧基、C—S键、氨基等基团协同作用可发挥强药效,这些可成为计算化学方法解释分子结构决定药效发挥提供一个合理的模型.

The density functional theory DFT/B3LYP/6-311 ＋ G（d, p） method and basis set were used to carry out theoretical simulation and identification for UV-Vis spectroscopy, ECD spectroscopy, IR spectroscopy, Raman spectroscopy, ^1HNMR spectrum and fluorescence spectroscopy of amoxicillin （chemical formula 3H2 O）. Natural charge calculations show that ^3 N,^8 N,^6C and ^9C atoms may be the electrophilic is CIsHI9N305S· and nucleophilic reaction center, and the S atom in the amoxicillin molecule can play pharmacological activity by Fukui function...