替莫唑胺分子结构与光谱特征的理论研究  

Theoretical Study on Molecular Structure and Spectral Characteristics of Temozolomide

作　　者：王亚虎 王晓毅 乔旭 唐海 霍志鹏 Wang Yahu;Wang Xiaoyi;Qiao Xu;Tang Hai;Huo Zhipeng(Jiangsu Tianshili Diyi Pharmaceutical Co.,Ltd.,Tianjin 300410,China;National Key Laboratory of Chinese Medicine Modernization,Tasly Pharmaceutical Group Co.Ltd.,Tianjin 300410,China;Tianjin University of Traditional Chinese Medicine,Tianjin 301617,China)

机构地区：[1]江苏天士力帝益药业有限公司,天津300410 [2]天士力医药集团股份有限公司研究院,现代中药创制全国重点实验室,天津300410 [3]天津中医药大学,天津301617

出　　处：《化工与医药工程》2025年第1期36-40,共5页Chemical and Pharmaceutical Engineering

摘　　要：通过量子化学计算的密度泛函理论方法研究了神经胶质瘤治疗药物替莫唑胺的分子结构、构象分布、红外、紫外及核磁共振吸收光谱特征,并与实验值做了对比分析,结果显示理论计算值与实验值具有较好的一致性。B3LYP密度泛函在构象优化、红外吸收光谱及紫外吸收光谱预测上均有较好的表现,mpw1pw9密度泛函结合IEFPCM隐式溶剂模型方法在预测NMR化学位移上有较好表现。The molecular structure,conformation distribution,IR,UV and NMR absorption spectra of Temozolomide,a glioma treatment drug,were studied by means of density functional theory methods of quantum chemistry computation.The results showed that the theoretical calculated values were in good agreement with the experimental values.B3LYP density functional has good performance in conformation optimization,IR absorption spectra and UV absorption spectra prediction,mpw1pw9 density functional combined with IEFPCM implicit solvent model method has good performance in predicting NMR chemical shift.

关 键 词：替莫唑胺 量子化学 密度泛函 B3LYP 构象 光谱 

分 类 号：R965[医药卫生—药理学]