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Carbon13 NMR Shift Assignments for E- and Z-Dothiepin Hydrochloride and 6H-Dibenzo[b,e]thiepin-11-One

Volume 40, Number 3 (April 1986) Page 369-373

Wyatt, Dorothy K.; Roscher, Nina Matheny; Grady, Lee T.


Carbon13 chemical shift assignments are reported for Z- and E-dothiepin hydrochloride (N,N-dimethyldibenzo[b,e]thiepin-delta-11(6H)', gamma-propylamine hydrochloride). The commercial product, a mixture of approximately 95% E-isomer, is of clinical importance as an antide-pressant drug. The precursor and degradation product, 6H-dibenzo[b,e]thiepin-11-one, and related model compounds were also studied. Homo- and heteronuclear shift-correlated 2D NMR, selective INEPT, selective and off-resonance decoupling, and inversion-recovery (T1) experiments as well as model compound comparisons were used in assignments.