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Citation: YUAN Xian-Rui, LIU Ying-Hua, LI Run-Yan, CHEN Xiao-Xia. Experimental and Theoretical NMR Study of (s)-Doxazosin[J]. Acta Physico-Chimica Sinica, ;2008, 24(06): 1058-1062. doi: 10.3866/PKU.WHXB20080625 shu

Experimental and Theoretical NMR Study of (s)-Doxazosin

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 Date: 5 December 2007
Available Online: 27 March 2008

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 od correlation. This was helpful to assign the NMR shifts of quaternary C atoms.
- (s)-Doxazosin; NMR spectra; Full assignment; HF method; DFT
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