物理化学学报 >> 2008, Vol. 24 >> Issue (06): 1058-1062.doi: 10.3866/PKU.WHXB20080625

研究论文 上一篇    下一篇

(s)-多沙唑嗪的核磁共振理论和实验研究

原现瑞; 刘英华; 李润岩; 陈晓霞   

  1. 河北科技大学, 河北省分析测试研究中心; 河北科技大学化学与制药工程学院, 石家庄 050018
  • 收稿日期:2007-12-05 修回日期:2008-02-27 发布日期:2008-06-03
  • 通讯作者: 刘英华 E-mail:chenhummor78@126.com

Experimental and Theoretical NMR Study of (s)-Doxazosin

YUAN Xian-Rui; LIU Ying-Hua; LI Run-Yan; CHEN Xiao-Xia   

  1. The Analytical and Testing Center of Hebei Province, Hebei University of Science and Technology; 2College of Chemical and Pharmaceutical Engineering, Hebei University of Science and Technology, Shijiazhuang 050018, P. R. China
  • Received:2007-12-05 Revised:2008-02-27 Published:2008-06-03
  • Contact: LIU Ying-Hua E-mail:chenhummor78@126.com

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摘要： 报道了(s)-多沙唑嗪的1H、13C、DEPT、1H-1H COSY等的NMR波谱数据, 并对1H、13C NMR信号进行了指认. (s)-多沙唑嗪分子中含有9个季碳原子, 其中绝大部分通过常规实验的方法难以指认. 应用量子化学规范不变原子轨道(GIAO)的Becke-3-Lee-Yang-Parr(B3LYP)和Hartree-Fock(HF)方法, 分别在6-21G基组下计算了标题化合物的13C NMR化学位移值. 计算结果表明, 理论计算数据与实验结果吻合较好, 可以帮助对(s)-多沙唑嗪季碳原子NMR位移信号进行指认.

关键词: (s)-多沙唑嗪, 核磁共振, 碳氢信号指认, HF法, DFT

Abstract: 1H, 13C, DEPT, 1H-1H COSY NMR and HSQC NMR spectra of (s)-doxazosin were reported. All the 1H and 13CNMRdata were assigned. There were 9 quaternaryCatoms in the (s)-doxazosin molecule, and most of them were difficult to be identified only by experimental data. 13C NMR chemical shifts of (s)-doxazosin were calculated by means of the Hartree-Fock (HF) and Becke-3-Lee-Yang-Parr (B3LYP) density functional theory methods with 6-21G basis sets respectively. Comparison between the experimental and the theoretical results indicated that both methods had good correlation. This was helpful to assign the NMR shifts of quaternary C atoms.

Key words: (s)-Doxazosin, NMR spectra, Full assignment, HF method, DFT