2014/04/01 by Albert Virgili, María Mar Quesada‐Moreno, Ma Mar Quesada‐Moreno +14 · 4 citations
Chemistry · #Advanced NMR Techniques and Applications #Atomic physics #Carbon-13 NMR #Chemical shift #Chemistry #Circular dichroism #Computational chemistry #Coupling constant #Crystal structures of chemical compounds #Crystallography #Density functional theory #Enantiomer #Molecular spectroscopy and chirality #Nuclear magnetic resonance #Nuclear magnetic resonance spectroscopy #Organic chemistry #Physical chemistry #Resonance (particle physics) #Ring (chemistry) #Solid-state nuclear magnetic resonance #Stereochemistry #Vibrational circular dichroism
paper · doi:10.1002/hlca.201300395
openalex publication_date 2014/04/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Abstract Although almost 200‐years‐old, several unknown aspects remain to be explored of colchicine, the unique available drug for acute flares of gout. In this article, we report density‐functional theory (DFT) studies of geometry, energy, and NMR; 1 H‐, 13 C‐, and 15 N‐NMR chemical shifts and some spin‐spin coupling constants, including the complete analysis of the saturated part (ring B ); the assignment of both enantiomers by NMR using a chiral solvating agent; solid‐state NMR experiments of the different forms of natural and racemic colchicine, and IR and vibrational circular dichroism (VCD) studies of these same forms.