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. 2011 Nov 15;16(11):9520–9533. doi: 10.3390/molecules16119520

Table 2.

Minimum energy conformation calculated by molecular modelling of chlidanthine (1), galanthamine (2) and hypothetical structures 1a, 2a, 7, 7a, 8, 8a.

graphic file with name molecules-16-09520-i001.jpg

Config. Structure kcal/mol Config. Structure kcal/mol
1S, 10bS 1R, 10bR
R1: Me N-Meα 1 40.57 N-Meα 7 44.62
R2: H N-Meβ 1a 39.58 N-Meβ 7a 44.25
R1: H N-Meα 2 38.51 N-Meα 8 44.08
R2: Me N-Meβ 2a 39.49 N-Meβ 8a 43.69