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Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation

Warfarin, an important anticoagulant drug, can exist in solution in 40 distinct tautomeric forms through both prototropic tautomerism and ring–chain tautomerism. We have investigated all warfarin tautomers with computational and NMR approaches. Relative energies calculated at the B3LYP/6-311G+ +(d,p...

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Detalhes bibliográficos
Publicado no:J Org Chem
Main Authors: Guasch, Laura, Peach, Megan L., Nicklaus, Marc C.
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7724503/
https://ncbi.nlm.nih.gov/pubmed/26372257
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.joc.5b01370
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