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Solvent-Dependent Structures of Natural Products Based on the Combined Use of DFT Calculations and (1)H-NMR Chemical Shifts

Detailed solvent and temperature effects on the experimental (1)H-NMR chemical shifts of the natural products chrysophanol (1), emodin (2), and physcion (3) are reported for the investigation of hydrogen bonding, solvation and conformation effects in solution. Very small chemical shift of │Δδ│ <...

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Detalles Bibliográficos
Autores principales:	Mari, Saima H., Varras, Panayiotis C., Atia-tul-Wahab, Choudhary, Iqbal M., Siskos, Michael G., Gerothanassis, Ioannis P.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6631582/ https://www.ncbi.nlm.nih.gov/pubmed/31226776 http://dx.doi.org/10.3390/molecules24122290

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