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Complete Assignment of 1 H and 13 C NMR Spectra and Conformational Analysis of Thioamide Cannabinoids
Author(s) -
Sośnicki J. G.,
Jagodziński T. S.,
NowakWydra B.,
Hansen P. E.
Publication year - 1996
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(199609)34:9<667::aid-omr960>3.0.co;2-f
Subject(s) - chemistry , thioamide , dihedral angle , deuterium , deuterium nmr , coupling constant , chemical shift , carbon 13 nmr , carbon 13 nmr satellite , nmr spectra database , computational chemistry , ring (chemistry) , proton nmr , nuclear magnetic resonance spectroscopy , spectral line , crystallography , stereochemistry , molecule , fluorine 19 nmr , organic chemistry , hydrogen bond , quantum mechanics , physics , particle physics , astronomy
Abstract The complete assignment of the 1 H and 13 C NMR spectra of two carbothioamide‐ substituted meroterpenes is presented. Resonance assignments were achieved by the use of one‐ and two‐ dimensional NMR, NOED, selective decoupling measurements and the deuterium isotope effect on the 13 C chemical shifts. Six‐membered ring conformations were determined by analysis of proton spin coupling constants with the aid of spectral simulations in conjunction with molecular mechanics calculations and equations correlating coupling constants and dihedral angles. The anisotropy effect of benzene rings was used for structural assignments.