Coronaviruses belong to the subfamily Coronavirinae, which are large viruses with a single Ribonucleic acid tape and a nucleocapsid. In a recent study it was found that the molecule of tryptanthrin has antiviral potential against human coronavirus NL63. In this work, we used
a combination of theoretical techniques with experimental nuclear magnetic resonance data to assist in the structural characterization of the Tryptanthrin molecule. Tryptanthrin was extracted from Couroupita guianensis leaves. The theoretical calculations of hydrogen-1, homonuclear
spin–spin coupling constants and the quantum theory of atoms in molecules were performed employing density functional theory. Our results show that the hydrogen-1 chemical shifts calculated at the gaseous phase and solvent presented similar performance. The quantum theory of atoms in
molecules calculations was able to quantify and qualify bonded interactions based on five topological parameters obtained at the analyzed bond critical point to tryptanthrin molecule. We obtained a satisfactory correlation between tryptanthrin delocalization index values and its experimental
and calculated proton–proton coupling constants. In conclusion, the theoretical techniques used in this work in combination with NMR experimental data can be a useful tool in aiding the structural determination of organic compounds.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.