nJ(13C, O1H) coupling constants of intramolecularly hydrogen‐bonded compounds

Borisov, E. V.; Zhang, W.; Bolvig, S.; Hansen, P. E.

doi:10.1002/(sici)1097-458x(199806)36:13<s104::aid-omr302>3.3.co;2-7

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2021

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“…The two two-bond couplings for usnic acid are as follows: 2 J(C-11,OH) = 3.5 Hz and 2 J(C-3,OH) = 3.6 Hz, indicating an equilibrium close to 50:50, in agreement with the isotope effects results [ 25 ]. When the OH group at position 9 is substituted, the coupling constants change to 2 J(C-11,OH) = 3.7 Hz and 2 J(C-3,OH) = 3.2 Hz, illustrating a change in the equilibrium [ 25 ].…”

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confidence: 85%

NMR of Natural Products as Potential Drugs

Hansen

2021

Molecules

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This review outlines methods to investigate the structure of natural products with emphasis on intramolecular hydrogen bonding, tautomerism and ionic structures using NMR techniques. The focus is on 1H chemical shifts, isotope effects on chemical shifts and diffusion ordered spectroscopy. In addition, density functional theory calculations are performed to support NMR results. The review demonstrates how hydrogen bonding may lead to specific structures and how chemical equilibria, as well as tautomeric equilibria and ionic structures, can be detected. All these features are important for biological activity and a prerequisite for correct docking experiments and future use as drugs.

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Section: Tautomerismsupporting

confidence: 85%

NMR of Natural Products as Potential Drugs

Hansen

2021

Molecules

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nJ(13C, O1H) coupling constants of intramolecularly hydrogen‐bonded compounds

Cited by 1 publication

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NMR of Natural Products as Potential Drugs

NMR of Natural Products as Potential Drugs

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