波谱学杂志 ›› 2009, Vol. 26 ›› Issue (2): 272-278.

• 研究简报 • 上一篇    下一篇

阿普唑仑的波谱学数据和结构确证

屈智博1;陈晓岚1*;屈凌波1,2;袁金伟1;卢建莎1;赵玉芬1,3   

  1. (1.郑州大学 化学系,河南省化学生物与有机化学重点实验室,河南 郑州 450052; 
    2.河南工业大学 化学化工学院,河南 郑州 450002;3.清华大学 化学系,教育部生命有机磷化学和化学生物学重点实验室,北京 100084)
  • 收稿日期:2008-11-14 修回日期:2008-12-18 出版日期:2009-06-05 发布日期:2009-12-05
  • 通讯作者: 陈晓岚

Structure of Alprazolam Derived from NMR Spectroscopy

QU Zhi-bo1;CHEN Xiao-lan1*;QU Ling-bo1,2;YUAN Jin-wei1
LU Jian-sha1;ZHAO Yu-fen1,3
  

  1. (1.Key Laboratory of Chemical Biology and Organic Chemistry, Department of Chemistry, Zhengzhou University, Zhengzhou 450002, China; 2.School of Chemistry and Chemical Engineering, Henan University of Technology, 
    Zhengzhou 450052, China; 3.Key Laboratory of Bioorganic Phosphorus Chemistry & Chemical Biology, Ministry of Education, Department of Chemistry, Tsinghua University, Beijing 10084, China)
  • Received:2008-11-14 Revised:2008-12-18 Online:2009-06-05 Published:2009-12-05
  • Contact: CHEN Xiao-lan

摘要: 阿普唑仑是一种临床上广泛应用的具有抗抑郁作用的药物. 本文对阿普唑仑进行了1H、13C NMR检测,通过DEPT和1H-1H COSY、13C-1H HSQC、13C-1H HMBC等2D NMR技术对该化合物的1H、13C NMR谱的信号进行了全归属,通过量子化学计算和NMR数据证实了化合物中亚甲基上2个氢的磁不等价性. 讨论了红外吸收光谱的特征峰,并对阿普唑仑的TOF MS的裂解途径进行了分析. 

关键词: 归属, 核磁共振(NMR), IR, TOF MS, 阿普唑仑

Abstract: Alprazolam is an antidepressant drug used extensively in clinic. In this study, 1H and 13C chemical shifts of the compound were completely assigned using 2D NMR techniques, including DEPT, 1H-1H COSY, 13C-1H HSQC and 13C-1H HMBC. Both NMR data and theoretical calculation showed that the methylene protons in the compound are magnetically non-equivalent. The infrared spectra and TOF-MS/MS spectra of alprazolam were also recorded.

Key words: NMR, assignment, IR, TOF MS, alprazolam

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