. Author manuscript; available in PMC: 2011 Mar 26.

Published in final edited form as: J Nat Prod. 2010 Mar 26;73(3):435–440. doi: 10.1021/np900645c

Table 1.

Conformational Analysis of 1b in the Gas Phase.

species	ΔE^a	P_E%^b	ΔE′^c	P_E_′%^d	ΔG^e	P_G%^f
1b1	0.48	20.4	0.49	18.2	0.56	17.3
1b2	0.00	45.8	0.00	41.8	0.00	44.6
1b3	0.67	14.8	0.54	16.9	0.50	19.1
1b4	0.52	19.0	0.35	23.1	0.50	19.0

^a,c,e

Relative energy, relative energy with ZPE, and relative Gibbs free energy at the B3LYP/6–31G* level, respectively (kcal/mol).

^b,d,f

Conformational distribution calculated by using the respective parameters above at the B3LYP/6–31G* level.