title: Automated structure elucidation of two unexpected products in a reaction of an alpha,beta-unsaturated pyruvate.
abstract: The reaction between an alpha,beta-unsaturated pyruvate and ethyl diazoacetate (EDA) yielded two unexpected products. The structures of these products were determined by automated elucidation of the chemical structures using spectroscopic inputs of a series of 1D and 2D NMR data using the computer program ACD/Structure Elucidator, StrucEluc. The formation of these products is rationalised. Their structures were also confirmed by x-ray crystallography.
authors.affiliation: AstraZeneca, Silk Road Business Park, Macclesfield, Cheshire SK10 2NA, UK. gary.sharman@astrazeneca.com
authors.forename: Gary J
authors.initials: GJ
authors.lastname: Sharman
authors.forename: Ian C
authors.initials: IC
authors.lastname: Jones
authors.forename: Mark P
authors.initials: MP
authors.lastname: Parnell
authors.forename: Michael C
authors.initials: MC
authors.lastname: Willis
authors.forename: Mary F
authors.initials: MF
authors.lastname: Mahon
authors.forename: Dean V
authors.initials: DV
authors.lastname: Carlson
authors.forename: Antony
authors.initials: A
authors.lastname: Williams
authors.forename: Mikhail
authors.initials: M
authors.lastname: Elyashberg
authors.forename: Kirill
authors.initials: K
authors.lastname: Blinov
authors.forename: Sergey G
authors.initials: SG
authors.lastname: Molodtsov
mesh_terms: D000085:Acetates / Q000032:analysis* / Q000737:chemistry*; D000465:Algorithms; D003198:Computer Simulation; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D019289:Pyruvic Acid / Q000032:analysis* / Q000737:chemistry*
chemical_list: D000085:Acetates; D019289:Pyruvic Acid