The tautomerism of Omeprazole in solution: a 1H and 13C NMR study |
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| Authors: | Claramunt Rosa M López Concepción Alkorta Ibon Elguero José Yang Rong Schulman Steve |
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| Affiliation: | Departamento de Química Orgánica y Biología, Facultad de Ciencias, UNED, Senda del Rey 9, E-28040 Madrid, Spain. ibon@iqm.csic.es |
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| Abstract: | The tautomerism of 5(6)-methoxy-2-([(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl] sulfinyl)-1H-benzimidazole (omeprazole) was determined in solution, K(T) = 0.59 in THF at 195 K, in favor of the 6-methoxy tautomer. The assignment of the signals was made by comparison with its two N-methyl derivatives in acetone-d6 and through theoretical calculations of the absolute shieldings (GIAO/DFT/6-311++G**). |
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| Keywords: | NMR 1H NMR 13C NMR tautomerism omeprazole |
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