title: Dereplication of natural products using minimal NMR data inputs.
abstract: A strategy for the dereplication of a complete or a partial structure using (1)H NMR, (1)H-(13)C HSQC and (1)H-(1)H COSY spectral data, a molecular formula composition range and structural fragments against a massive database of about 22 million compounds is considered. As the increasing availability of public online databases containing natural products continues to grow the potential of utilizing these resources for dereplication purposes increases. This work examines approaches for NMR dereplication of natural products and includes a comparison with approaches for molecular formula and mass-based dereplication. The strategy is an application of computer-assisted structure elucidation using ACD/Structure Elucidator and data obtained from the ChemSpider database hosted by the Royal Society of Chemistry.
authors.affiliation: Sequoia Sciences, Inc., 1912 Innerbelt Business Center Drive, St. Louis, MO 63114, USA.
authors.forename: Russell B
authors.initials: RB
authors.lastname: Williams
authors.forename: Mark
authors.initials: M
authors.lastname: O'Neil-Johnson
authors.forename: Antony J
authors.initials: AJ
authors.lastname: Williams
authors.forename: Patrick
authors.initials: P
authors.lastname: Wheeler
authors.forename: Rostislav
authors.initials: R
authors.lastname: Pol
authors.forename: Arvin
authors.initials: A
authors.lastname: Moser
mesh_terms: D001688:Biological Products / Q000737:chemistry*; D062126:Databases, Chemical; D062313:Databases, Pharmaceutical; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D015394:Molecular Structure
chemical_list: D001688:Biological Products