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Solid‐state and solution conformations of methadone hydrochloride and related compounds
Author(s) -
Sumner Susan C. J.,
Moreland Charles G.,
Carroll F. Ivy,
Brine George A.,
Boldt Karl G.
Publication year - 1989
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/mrc.1260270403
Subject(s) - chemistry , dihedral angle , conformational isomerism , chemical shift , solid state nuclear magnetic resonance , solid state , isotropy , coupling constant , crystallography , carbon 13 nmr , carbon 13 nmr satellite , computational chemistry , nuclear magnetic resonance spectroscopy , stereochemistry , molecule , fluorine 19 nmr , organic chemistry , nuclear magnetic resonance , hydrogen bond , physics , quantum mechanics , particle physics
Carbon‐13 NMR data for salts of methadone and methadol in the solid‐state were used to elucidate the crystalline forms of the compounds and to determine if more than one conformer contributes to a single crystalline form. A comparison of 13 C NMR isotropic chemical shift data for these compounds in the solid‐state and in various solvents was used to correlate solution and solid‐state conformations (determined from x‐ray data). Three‐bond 1 H 13 C and 1 H 1 H coupling constants, measured by various one‐ and two‐dimensional NMR techniques, were compared with those calculated from x‐ray dihedral angle data in order to confirm or dispute the conformational predictions based on chemical shift comparisons.