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Molecules 2003, 8(9), 649-654; doi:10.3390/80900649
Article

An Attempt to Assign the NMR Spectra in 7-Methyl-and 7-Benzyl-substituted 7H-Purine 1-Oxides Using the ACD/Labs Software Package

Institute of Chemistry, University of Podlasie, ul. 3-Maja 54, PL-08-110 Siedlce, Poland; Fax: (+48) 25-644-2045 and Institute of Organic Chemistry, Polish Academy of Sciences, ul. Kasprzaka 44/52, PL-01-224 Warszawa, Poland
Received: 11 March 2003 / Revised: 17 July 2003 / Accepted: 20 July 2003 / Published: 15 August 2003
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Abstract

Commercially available 4-nitroimidazole can be transformed in a few simple steps into 4-aminoimidazoyl-5-carboximes, from which the respective purine mono-1-oxides may be synthesized. The N→O functionality in these products significantly changes the electron density in the purine skeleton and consequently, the determination of the 1H- and 13C-NMR spectra of these simple compounds is somewhat troublesome. The use of the ACD/Labs software package for this purpose is discussed.
Keywords: Purine N-Oxides; Oximes; 1H- and 13C-NMR; ACD/Labs software Purine N-Oxides; Oximes; 1H- and 13C-NMR; ACD/Labs software
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Ostrowski, S. An Attempt to Assign the NMR Spectra in 7-Methyl-and 7-Benzyl-substituted 7H-Purine 1-Oxides Using the ACD/Labs Software Package. Molecules 2003, 8, 649-654.

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