. 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 3.

Conformational Analysis of Compound 1a (au)

Species				in gas phase					in MeOH
Species
	ΔE^a	P_E%^b	ΔE′^c	P_E′%^d	ΔG^e	P_G%^f	ΔE″^g	P_E″%^h	ΔE_sⁱ	P_Es%^j
1a1	0.00	57.0	0.00	55.2	0.00	51.9	0.00	50.7	0.18	40.5
1a2	0.17	43.0	0.12	44.8	0.05	48.0	0.02	49.3	0.00	55.2
1a3	5.74	0.0	5.05	0.0	4.17	0.0	4.91	0.0	1.94	2.1
1a4	5.78	0.0	5.00	0.0	3.67	0.1	4.80	0.0	1.90	2.2
1a5	10.81	0.0	10.23	0.0	9.59	0.0		0.0	8.68
1a6	10.55	0.0	10.09	0.0	9.93	0.0		0.0	8.75

^a,c,e,g

Relative energy, relative energy with ZPE, and relative Gibbs free energy at the B3LYP/6–31G* level, and relative energy at the B3LYP/6–311++G**//B3LYP/6–31G* level, respectively (kcal/mol).

^b,d,f,h

Conformational distribution calculated by using the respective.

^i,j

Relative energy and conformational distribution calculated at the B3LYP-SCRF/6–31G*//B3LYP/6–31g* level with the COSMO model, respectively.