期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 987, 期 1-3, 页码 34-39出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2010.11.057
关键词
Maquindox; Mass spectra; NMR; DFT; GIAO
资金
- 973 Fund
- Ministry of Science and Technology, PR China [2009CB118801]
- Scientific Research Foundation for the returned overseas Chinese scholars, State Education Ministry
Maquindox, 3-methyl-2-acetylquinoxaline-1,4-dioxide, is a quinoxaline-N,N-dioxide used in veterinary medicine as a feed additive. 1-Desoxymaquindox and 4-desoxymaquindox, two novel deoxidized metabolites of maquindox are synthesized from their parent drug. This study deals with the structural and spectral properties of the maquindox metabolites by employing experimental and theoretical methods. The investigation, using ultra-performance liquid chromatography/electrospray ionization quadrupole time-of-flight mass spectrometry, shows independent proof of the structures. Gauge-including atomic orbital NMR chemical shifts are calculated for isomeric quinoxaline metabolite pairs and several different parameters (correlation coefficient, mean absolute error, and corrected mean absolute error) are investigated. Comparison of the experimental and calculated H-1 and C-13 NMR chemical shifts allows the reliable assignment of the isomeric quinoxaline compound pairs. (C) 2010 Elsevier B.V. All rights reserved.
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