Molecular models of three ω-3 fatty acids based on NMR and DFT calculations of 1H NMR chemical shifts

Journal of Molecular Liquids(2021)

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摘要
•Literature shieldings in the liquid state differ from published values in solution.•Claims of unusually strong electron shieldings are shown to be due to erroneous assignment.•1H and 13C shieldings are essentially the same in CDCl3 solution and in liquid state.•1H shielding calculations show that molecular folding does not result in shielding.•DFT structures of ALA, EPA, and DHA are provided.
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关键词
13C and 1H NMR,Shielding,1D-TOCSY,HSQC,HMBC,ALA,EPA,DHA,DFT
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