title: Collection of NMR Scalar and Residual Dipolar Couplings Using a Single Experiment.
abstract: A new DMSO-compatible aligning gel based on cross-linked poly(2-hydroxylethyl methacrylate) (poly-HEMA) has been developed. Due to a significant difference in bulk magnetic susceptibility between the DMSO inside and outside the gel, it is possible to simultaneously collect isotropic and anisotropic NMR data, such as residual dipolar couplings (RDC), in the same NMR tube. RDC-assisted structural analysis of menthol and the alkaloid retrorsine is reported as proof of concept.
authors.affiliation: Department of Chemistry, Carnegie Mellon University, 4400 Fifth Ave., Pittsburgh, PA 15213 (USA).
authors.forename: Leandro F
authors.initials: LF
authors.lastname: Gil-Silva
authors.affiliation: Department of Chemistry, Carnegie Mellon University, 4400 Fifth Ave., Pittsburgh, PA 15213 (USA).
authors.forename: Raquel
authors.initials: R
authors.lastname: Santamaría-Fernández
authors.affiliation: Departamento de Química Fundamental, Universidade Federal de Pernambuco, Cidade Universitária, CEP, 50.740-540 Recife, PE (Brazil).
authors.forename: Armando
authors.initials: A
authors.lastname: Navarro-Vázquez
authors.affiliation: Department of Chemistry, Carnegie Mellon University, 4400 Fifth Ave., Pittsburgh, PA 15213 (USA). rgil@andrew.cmu.edu.
authors.forename: Roberto R
authors.initials: RR
authors.lastname: Gil
keywords: DMSO; alignment medium; residual dipolar couplings; small molecules; structure elucidation