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Dostęp zamkniętyMultinuclear NMR Measurements and DFT Calculations for Capecitabine Tautomeric Form Assignment in a Solution
| dc.abstract.en | The molecular structure of capecitabine (a widely applied prodrug of 5-fluorouracil) was studied by multinuclear NMR measurements and DFT quantum mechanical calculations. One or two tautomeric forms in a solution were detected depending on the solvent used. In the organic solvents, a mixture of two forms of capecitabine was observed: carbamate and imine tautomers. In the aqueous solution, only the carbamate form was found. The methylation of capecitabine yields mainly two products in different proportions: N3-methylcapecitabine and N7-methylcapecitabine. The protonation of capecitabine in organic solvents with perchloric acid occurs at the N3 nitrogen atom. DFT calculations strongly support the results coming from the analysis of the NMR spectra. |
| dc.affiliation | Uniwersytet Warszawski |
| dc.contributor.author | Krzeczyński, Piotr |
| dc.contributor.author | Cmoch, Piotr Tadeusz |
| dc.contributor.author | Leś, Andrzej |
| dc.date.accessioned | 2024-01-25T13:12:39Z |
| dc.date.available | 2024-01-25T13:12:39Z |
| dc.date.issued | 2018 |
| dc.description.finance | Nie dotyczy |
| dc.description.number | 1 |
| dc.description.volume | 23 |
| dc.identifier.doi | 10.3390/MOLECULES23010161 |
| dc.identifier.issn | 1420-3049 |
| dc.identifier.uri | https://repozytorium.uw.edu.pl//handle/item/113100 |
| dc.language | eng |
| dc.relation.ispartof | Molecules |
| dc.relation.pages | 161 |
| dc.rights | ClosedAccess |
| dc.sciencecloud | nosend |
| dc.subject.en | capecitabine |
| dc.subject.en | tautomers |
| dc.subject.en | proton exchange |
| dc.subject.en | 1H-, 13C-, 15N-NMR |
| dc.subject.en | DFT |
| dc.title | Multinuclear NMR Measurements and DFT Calculations for Capecitabine Tautomeric Form Assignment in a Solution |
| dc.type | JournalArticle |
| dspace.entity.type | Publication |