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. 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

Calculated ECD spectra of conformer 1b2 (A) and weighted and experimental ECD spectra of compound 1b (B). (— and : at the B3LYP/6–31G* and B3LYP/6–311++G**//B3LYP/6–31G* levels in the gas phase, respectively; : at the B3LYP-SCRF/6–31G*//B3LYP/6–31G* level with the COSMO model in MeOH; : the experimental ECD spectrum in MeOH).

Inline graphic — Calculated ECD spectra of conformer 1b2 (A) and weighted and experimental ECD spectra of compound 1b (B). (— and : at the B3LYP/6–31G* and B3LYP/6–311++G**//B3LYP/6–31G* levels in the gas phase, respectively; : at the B3LYP-SCRF/6–31G*//B3LYP/6–31G* level with the COSMO model in MeOH; : the experimental ECD spectrum in MeOH).