title: Absolute configuration and 1H NMR characterization of rosmaridiphenol diacetate.
abstract: The correction of patented structure 1 of rosmaridiphenol, an antioxidant isolated from rosemary, Rosmarinus officinalis, was made recently. The correct structure is proposed as 11,12-dihydroxy-8,11,13-icetexatrien-1-one (2a) based on 2D NMR data. In order to further support the structure, this work reports the single-crystal X-ray analysis, the complete (1)H NMR assignment by full spin-spin simulation, and the absolute configuration of the diacetate 2b derived via vibrational circular dicroism measurements in comparison with density functional theory calculated data.
authors.affiliation: Instituto de Ciencias Químicas, Facultad de Ciencias, Universidad Austral de Chile, Casilla 567, Valdivia, Chile.
authors.forename: Marcelo A
authors.initials: MA
authors.lastname: Muñoz
authors.forename: Nury
authors.initials: N
authors.lastname: Perez-Hernandez
authors.forename: Mariano W
authors.initials: MW
authors.lastname: Pertino
authors.forename: Guillermo
authors.initials: G
authors.lastname: Schmeda-Hirschmann
authors.forename: Pedro
authors.initials: P
authors.lastname: Joseph-Nathan
mesh_terms: D000975:Antioxidants / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004224:Diterpenes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D015394:Molecular Structure; D027542:Rosmarinus
chemical_list: D000975:Antioxidants; D004224:Diterpenes; C550800:rosmaridiphenol; C573384:rosmaridiphenol diacetate