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Structural characterization of alloxazine and substituted isoalloxazines: NMR and X-ray crystallography

AuthorsFarrán, M. Ángeles; Claramunt, Rosa M.; López, Concepción; Pinilla, Elena; Torres, M. Rosario; Elguero, José
Issue Date2007
PublisherArkat USA
CitationArkivoc 2007: 20- 38 (2007)
Abstract10-Methylisoalloxazine (1), 7,10-dimethylisoalloxazine (2), 3,7,10-trimethylisoalloxazine (3), 10-hexyl-7,8-dimethylisoalloxazine (4) and 10-hexyl-8-hydroxyisoalloxazine (5) have been studied by multinuclear magnetic resonance spectroscopy in solid state and in solution, comparatively to alloxazine (6). Tautomerism in such derivatives has been discussed on the basis of the calculated stabilities of the different tautomers and their heats of formation at the B3LYP/6-31G** level. The crystalline structures of compounds 2 and 4 have been determined. ©ARKAT.
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