Rapid measurement of heteronuclear coupling constants in complex NMR spectra

Coral Mycroft, Guilherme Dal Poggetto, Thaís M. Barbosa, Claudio F. Tormena, Mathias Nilsson, Gareth A. Morris, Laura Castanar Acedo

Research output: Contribution to journalArticlepeer-review


The NMR analysis of fluorine-containing molecules, increasingly widespread due to their importance in pharmaceuticals and biochemistry, poses significant
challenges. Severe peak overlap in the proton spectrum often hinders the extraction of critical structural information in the form of heteronuclear scalar coupling constants, crucial for determining pharmaceutical properties and biological activity. Here, a new method, IPAP-FESTA, is reported that drastically simplifies measurements of the signs and magnitudes of proton-fluorine couplings. Its usefulness is demonstrated for the structural study of the steroidal drug fluticasone
propionate extracted from a commercial formulation, and for assessing solvent effects on the conformational equilibrium in a physically inseparable fluorohydrin mixture.
Original languageEnglish
JournalJournal of the American Chemical Society
Publication statusAccepted/In press - 9 Aug 2023


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