Conformational Populations of β-(1→4) O-Glycosidic Linkages Using Redundant NMR J-Couplings and Circular Statistics
W Zhang, T Turney, R Meredith, Q Pan… - The Journal of …, 2017 - ACS Publications
Twelve disaccharides containing β-(1→ 4) linkages and displaying systematic structural
variations in the vicinity of these linkages were selectively labeled with 13C to facilitate
measurements of multiple NMR spin–spin (scalar; J) coupling constants (J CH and J CC
values) across their O-glycosidic linkages. Ensembles of spin-couplings (2 J COC, 3 J
COCH, 3 J COCC) sensitive to the two linkage torsion angles, phi (ϕ) and psi (ψ), were
analyzed by using parametrized equations obtained from density functional theory (DFT) …
variations in the vicinity of these linkages were selectively labeled with 13C to facilitate
measurements of multiple NMR spin–spin (scalar; J) coupling constants (J CH and J CC
values) across their O-glycosidic linkages. Ensembles of spin-couplings (2 J COC, 3 J
COCH, 3 J COCC) sensitive to the two linkage torsion angles, phi (ϕ) and psi (ψ), were
analyzed by using parametrized equations obtained from density functional theory (DFT) …
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