title: Assignment of absolute configuration of 8α-hydroxy-13-hydroperoxylabd-14,17-dien-19,16;23,6α-diolide by computed NMR chemical shifts.
abstract: Unassigned configurations of 8α-hydroxy-13-hydroperoxylabd-14,17-dien-19,16;23,6α-diolide, extracted from Iranian salvia, in the C13 and C16 were assigned as S and R, respectively. Extensive ab initio calculations followed by chemical shift predictions were employed in this assignment. Predicted chemical shifts were correlated to experimental ones in order to find the correct configuration, shown here.
authors.affiliation: Chemistry and Chemical Engineering Research Center of Iran, P.O. Box 14335-186, Tehran, Iran. amini_s@ccerci.ac.ir
authors.forename: Saeed K
authors.initials: SK
authors.lastname: Amini
mesh_terms: D009682:Magnetic Resonance Spectroscopy / Q000592:standards; D008968:Molecular Conformation; D011789:Quantum Theory; D012015:Reference Standards; D027544:Salvia / Q000737:chemistry*; D054830:Sesterterpenes / Q000737:chemistry*; D013237:Stereoisomerism
chemical_list: C553021:8alpha-hydroxy-13-hydroperoxylabd-14,17-dien-19,16;23,6alpha-diolide; D054830:Sesterterpenes