摘要
用密度泛函理论(DFT)的方法,在B3YLYP/6-31+G水平下优化阿莫西林的结构,通过改变其椅式构型上1-H、3-H、4-H的直立键和平伏键相互转变,发现-OH化学位结构键的转变对其分子溶解度(log S)值没有明显影响;采用密度泛函理论的方法,在B3YLYP/6-31+G水平下优化了7种阿莫西林衍生物的结构,通过计算得到相关性最高ESP-S5电荷值与log S值的线性方程(y=13.51x-0.72,R^2=0.912)。还采用密度泛函理论的方法预测了7种阿莫西林衍生物红外吸收、拉曼吸收、紫外吸收、荧光发射、磷光发射和核磁共振谱吸收光谱图,并对其特征峰进行指认和归属。为制药专业学生拓展训练实验识别阿莫西林及其衍生物以及构效关系提供了基础数据。
The structure of amoxicillion was optimized by the density functional theory(DFT)at B3 LYP/6-31+G level.By changing the structure of 2-H,3-H,4-H,the results showed that the change of chemical bond had no significant effect on the solubility(log S)value.The method of density functional theory was used to optimize the structures of 7 amoxicillin derivatives at B3 YLYP/6-31+G level.And the linear equation(y=13.51 x-0.72)with the highest correlation between the ESP-S5 charge value and the log S value was obtained by calculating the structure of the amoxicillion derivative.At the same time,the method of density functional theory was used to predict the infrared,Raman,UV-Vis and 1 H-NMR spectra of seven kinds of amoxicillion derivatives,and the characteristic peaks were identified and assigned.This paper can provide powerful reference for the study of the spectral prediction and structure activity relationship of other derivatives.
作者
洪文燕
施琪浩
张英杰
蒋鑫
陈诗雨
章少阳
陈茹箐
秦利明
钟爱国
HONG Wen-yan;SHI Qi-hao;ZHANG Ying-jie;JIANG Xin;CHEN Shi-yu;ZHANG Shao-yang;CHEN Ru-qian;QIN Li-min;ZHONG Ai-guo(College of Pharmaceutical,Chemical and Materials Engineering,Taizhou University,Taizhou Zhejiang 318000,China)
出处
《当代化工》
CAS
2020年第7期1321-1324,1329,共5页
Contemporary Chemical Industry
基金
2019年度台州市大学生科技创新项目资助(项目编号:2019121)
关键词
制药专业实验
密度泛函理论
阿莫西林
溶解度
谱学分析
Pharmaceutical engineering experiments
DFT
Amoxicillion
Solubility
Spectral enalysis
