Abstract
Nuclear magnetic resonance (NMR) studies were carried out for the title compound ((±)-3,4-dihydro-2-[5-methoxy-2-[3-[ N-methyl- N-[2-(3,4-methy ( 1a; R = H) and its 2-substituted analogs ( 1b; R = OCH 3, 1c; R = SCH 3, 1d; R = CH 3, 1e; R = i-C 3H 7) which had Ca 2+ activities. Conformational analysis using the model compounds of the 2-phenylbenzothiazine (2-PBT) part of 1 by semiempirical molecular orbital method agreed with the NMR behavior. Two local minimum conformations, having different rotational angles (θ1) of the 2-phenyl ring, were suggested for biologically active 1a–1d. The molar fractional ratios, including the conformations within a particular θ1 range that contained each global minimum conformation, were found to correlate well with the activities. In the same θ1 range, any stable conformation was not indicated for non-active compound 1e. From these results, the active conformation for the 2-PBT part of 1 was suggested to be similar to the global minimum conformation indicated for the most potent 1a.
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