title: Structure revision of asperjinone using computer-assisted structure elucidation methods.
abstract: The elucidated structure of asperjinone (1), a natural product isolated from thermophilic Aspergillus terreus, was revised using the expert system Structure Elucidator. The reliability of the revised structure (2) was confirmed using 180 structures containing the (3,3-dimethyloxiran-2-yl)methyl fragment (3) as a basis for comparison and whose chemical shifts contradict the suggested structure (1).
authors.affiliation: Advanced Chemistry Development, Moscow Department, 6 Akademik Bakulev Street, Moscow 117513, Russian Federation.
authors.forename: Mikhail
authors.initials: M
authors.lastname: Elyashberg
authors.forename: Kirill
authors.initials: K
authors.lastname: Blinov
authors.forename: Sergey
authors.initials: S
authors.lastname: Molodtsov
authors.forename: Antony J
authors.initials: AJ
authors.lastname: Williams
mesh_terms: D001230:Aspergillus / Q000737:chemistry*; D001688:Biological Products / Q000737:chemistry*; D017705:Lignans / Q000737:chemistry*; D015394:Molecular Structure; D019906:Nuclear Magnetic Resonance, Biomolecular; D015203:Reproducibility of Results
chemical_list: D001688:Biological Products; D017705:Lignans; C573520:asperjinone