. Author manuscript; available in PMC: 2013 Mar 23.

Published in final edited form as: J Nat Prod. 2012 Feb 7;75(3):394–399. doi: 10.1021/np200805z

Table 2.

Conformational analysis of 2 using the IEFPCM solvent continuum model (methanol)

Conformer	ΔE^a	P_E (%)^b	ΔE₀^a	P_E0 (%)^b	ΔG^a	P_G (%)^b
2a	1.02	5.0	1.33	3.1	0.89	6.4
2b	0.05	25.9	0.04	27.4	0.07	26.2
2c	0.38	14.8	0.37	15.7	0.38	15.4
2d	0.21	19.7	0.30	17.8	0.61	10.5
2e	0	28.2	0	29.3	0	29.3
2f	0.88	6.4	0.87	6.7	0.52	12.2

Relative energy, relative zero point energy, and relative Gibbs free energy at the B3LYP/6-31G(d) level, respectively (kcal/mol).

Conformational distribution calculated by using the respective parameters above at the B3LYP/6-31G(d) level.