Impact of dispersion correction in DFT-enhanced anisotropic NMR for stereochemical elucidation of flexible marine natural products.

ABSTRACT: Although anisotropic NMR spectroscopy has emerged as a powerful method for determining the relative configuration of complex natural products, major challenges persist with structurally flexible molecules. In this study, we conducted a systematic comparative analysis of stereochemical elucidation, combining anisotropic NMR spectroscopy and density functional theory (DFT) calculations on spiroepicoccin B (1) and epicoccin V (2), which were characterized as thiodiketopiperazine marine natural products isolated from the deep-sea-derived fungus Epicoccum nigrum SD-388. For the flexible compound 2, we compared various conformational sampling approaches, including an assessment of the quality of relative energies within the obtained ensembles. We demonstrated the crit

SUBMITTER: Chi LP 

PROVIDER: S-EPMC12662982 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature