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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 (CC BY 3.0).
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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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