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• W2990236502 abstract "Determination of configurations and conformations is an important step in the structural characterization of small molecules. Apart from utilizing isotropic J-couplings and nuclear overhauser effect (NOEs) measured in isotropic solution, anisotropic Nuclear Magnetic resonance (NMR) data such as residual dipolar couplings and residual chemical shift anisotropies (RCSAs) were also used to elucidate complex small molecule structures. Measuring RCSA has always been historically difficult due to the isotropic shift effect accompanied by molecular alignment and therefore only occasionally applied in a few examples. Here, we present a robust measurement of carbon RCSAs using a smaller gel-stretching device to determine the structures of a few small molecules. A systematic study on how different density functional theory computed anisotropies of the chemical shift anisotropy tensors impact RCSA data interpretation has also been discussed. We also discuss the effect of utilizing various carbons as reference nuclei for RCSA data extraction as well as the orientation behavior of estrone in orthogonal alignment media." @default.
• W2990236502 created "2019-12-05" @default.
• W2990236502 creator A5082072965 @default.
• W2990236502 creator A5085838327 @default.
• W2990236502 date "2020-03-25" @default.
• W2990236502 modified "2023-10-17" @default.
• W2990236502 title "Elucidating natural product structures using a robust measurement of carbon residual chemical shift anisotropy combined with DFT" @default.
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• W2990236502 doi "https://doi.org/10.1002/mrc.4975" @default.
• W2990236502 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31758720" @default.
• W2990236502 hasPublicationYear "2020" @default.
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