An accurate 1-H, 13-C and 15-N NMR study on ofloxacin 1 is reported. The conformational properties of the two mobile regions (the benzoxazine and the piperazinyl ring) are studied and discussed. According to the spectroscopic data, the condensed benzoxazine ring shows a conformational consistent with the C-2 atom below the mean molecular plane and the 3-CH3 group in a pseudo-axial position and the piperazinyl group maintains a conformational favourable to N-1' conjugation with the aromatic ring. How multinuclear NMR spectroscopic studies may impact on biological activity and SAR investigations is discussed.
Multinuclear NMR spectroscopy structural properties of ofloxacin / Mucci, Adele; L., Malmusi; Vandelli, Maria Angela; M., Fresta; Schenetti, Luisa. - In: MEDICINAL CHEMISTRY RESEARCH. - ISSN 1054-2523. - STAMPA. - 1996:(1996), pp. 353-363.
Multinuclear NMR spectroscopy structural properties of ofloxacin
MUCCI, Adele;VANDELLI, Maria Angela;SCHENETTI, Luisa
1996
Abstract
An accurate 1-H, 13-C and 15-N NMR study on ofloxacin 1 is reported. The conformational properties of the two mobile regions (the benzoxazine and the piperazinyl ring) are studied and discussed. According to the spectroscopic data, the condensed benzoxazine ring shows a conformational consistent with the C-2 atom below the mean molecular plane and the 3-CH3 group in a pseudo-axial position and the piperazinyl group maintains a conformational favourable to N-1' conjugation with the aromatic ring. How multinuclear NMR spectroscopic studies may impact on biological activity and SAR investigations is discussed.
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