Nonconventional NMR Spin-Coupling Constants in Oligosaccharide Conformational Modeling: Structural Dependencies Determined from Density Functional Theory Calculations.

ABSTRACT: Nonconventional NMR spin-coupling constants were investigated to determine their potential as conformational constraints in MA'AT modeling of the O-glycosidic linkages of oligosaccharides. Four (¹ J _C1',H1', ¹ J _C1',C2', ² J _C1',H2', and ² J _C2',H1') and eight (¹ J _C4,H4, ¹ J _C3,C4, ¹ J _C4,C5, ² J _C3,H4, ² J _C4,H3, ² J _C5,H4, ² J _C4,H5, and ² J _C3,C5) spin-couplings in methyl β-d-galactopyranosyl-(1→4)-β-d-glucopyranoside (methyl β-la

SUBMITTER: Meredith RJ 

PROVIDER: S-EPMC9280969 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature