13C CP MAS NMR and Giao DFI calculations of selected β-adrenolytics

B-adrenolytic drugs are widely used in the treatment of cardiac disorders like hypertension or arrhythmia. Most popular drugs include: carvedilol, atenolol, propranolol and acebutolol. All these compounds have aromatic ring linked to the 2-hydroxypropylamine chain. These molecules are flexible, numerous conformations are possible due to the rotation around single C-C bonds. Since the biological activity is closely related to the structural features the studies of bioactive conformations are required. 13C CP MAS NMR were recorded on the Bruker 400 DMX spectrometer. The comparison of solid and solution state chemical shifts enabled identification of flexible fragments of molecules. DFT calculations of performed shielding constants for various conformations were helpful in the spectra assignments. Theoretical data were valuable in the characterising structural features, which can be used as descriptors of biological activity. (author)