The structure of Rimonabant in the solid state and in solution: an experimental and theoretical study.

摘要

The X-ray molecular structure of Rimonabant methanol solvate has been determined together with the (1)H, (13)C and (15)N NMR spectra in acetone solution. B3YP/6-311++G(d,p) calculations have been performed out to determine two minimum energy conformations, on these geometries GIAO calculations were carried out to obtain the corresponding absolute shieldings that were compared with the experimental chemical shifts.