Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (06): 1058-1062.doi: 10.3866/PKU.WHXB20080625

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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

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


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