The structures of the tetracyclic fusicoccanes roussoellols A (1) and B (2) from Roussoella hysterioides KT1651 are described. NMR spectroscopic analyses involving NOESY experiments revealed that these molecules possessed unique bent structures that were supported by chemical derivatizations as well as chemical shift comparisons with theoretical shifts based on the density functional theory (DFT) at the EDF2/6-31G* level. Absolute configurations were established by the ECD couplet of positive chirality in both 1 and 2 at vacuum UV (VUV) region, which were further confirmed by successful reproduction of VUVCD spectra using theoretical calculations.
Hiroto Takekawa†, Kazuaki Tanaka†, Eri Fukushi‡, Koichi Matsuo§, Tatsuo Nehira, and Masaru Hashimoto
J. Nat. Prod., Article ASAP