title: Unequivocal determination of complex molecular structures using anisotropic NMR measurements.
abstract: Assignment of complex molecular structures from nuclear magnetic resonance (NMR) data can be prone to interpretational mistakes. Residual dipolar couplings and residual chemical shift anisotropy provide a spatial view of the relative orientations between bonds and chemical shielding tensors, respectively, regardless of separation. Consequently, these data constitute a reliable reporter of global structural validity. Anisotropic NMR parameters can be used to evaluate investigators' structure proposals or structures generated by computer-assisted structure elucidation. Application of the method to several complex structure assignment problems shows promising results that signal a potential paradigm shift from conventional NMR data interpretation, which may be of particular utility for compounds not amenable to x-ray crystallography.
authors.affiliation: Structure Elucidation Group, Process and Analytical Research and Development, Merck & Co., Inc., 2000 Galloping Hill Road, Kenilworth, NJ 07033, USA.
authors.forename: Yizhou
authors.identifier: 0000-0002-1396-922X
authors.initials: Y
authors.lastname: Liu
authors.affiliation: Structure Elucidation Group, Process and Analytical Research and Development, Merck & Co., Inc., 33 Avenue Louis Pasteur, Boston, MA 02115, USA.
authors.forename: Josep
authors.initials: J
authors.lastname: Saurí
authors.affiliation: Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, 240 Longwood Avenue, Boston, MA 02115, USA.
authors.forename: Emily
authors.initials: E
authors.lastname: Mevers
authors.affiliation: Department of Chemistry, University of Connecticut, 55 North Eagleville Road, Unit 3060, Storrs, CT 06269, USA.
authors.forename: Mark W
authors.identifier: 0000-0002-3028-6551
authors.initials: MW
authors.lastname: Peczuh
authors.affiliation: Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, Netherlands.
authors.forename: Henk
authors.identifier: 0000-0001-9514-3415
authors.initials: H
authors.lastname: Hiemstra
authors.affiliation: Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, 240 Longwood Avenue, Boston, MA 02115, USA.
authors.forename: Jon
authors.initials: J
authors.lastname: Clardy
authors.affiliation: Structure Elucidation Group, Process and Analytical Research and Development, Merck & Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. gary.martin2@merck.com robert.williamson2@merck.com.
authors.forename: Gary E
authors.identifier: 0000-0003-0750-3041
authors.initials: GE
authors.lastname: Martin
authors.affiliation: Structure Elucidation Group, Process and Analytical Research and Development, Merck & Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. gary.martin2@merck.com robert.williamson2@merck.com.
authors.forename: R Thomas
authors.identifier: 0000-0001-7450-3135
authors.initials: RT
authors.lastname: Williamson