The (13)C and (1)H isotropic chemical shift values computed at HF, BLYP, B3LYP, and MPW1PW91/6-311+G(2d,p) levels of theory, for the BLYP and B3LYP/6-31G(d,p) optimized geometries of adamantane, 2-adamantanone, and 2,4-methano-2,4-dehydroadamantane ([3.1.1] propellane) are reported and compared with the experimental data. Except for the "inverted" carbon atoms and some of their nearest neighbor...

The hasubanan akaloids are a large collection of natural products isolated from several medicinal herbs that are used in traditional Chinese medicine.[i] Members of this family share a common aza-[4.4.3]-propellane core, but vary substantially in the oxidation patterns of their peripheral structure. The least oxidized hasubanans are 8-demethoxyrunanine (1)[ii] and cepharamine (3);[iii] runanine...