Springer Verlag, Structural Chemistry, 6(20), p. 1005-1011
DOI: 10.1007/s11224-009-9503-3
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The complete chemical shift assignments of 3β,16β-dihydroxyfriedelane, a natural compound isolated from the hexane extract of Maytenus acanthophylla leaves was achieved through 1D/2D NMR spectral data. Combining ab initio Hartree-Fock [HF/6-31G(d)] and Density Functional Theory [DFT/B3LYP/6-31G(d,p)] calculations with NMR spectral data, it was possible to establish the predominance of the chair-chair-chair-boat-boat conformation for the five six-membered ring systems in this pentacyclic triterpene.