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Quantum Mechanical–NMR-Aided Configuration and Conformation of Two Unreported Macrocycles Isolated from the Soft Coral Lobophytum sp.: Energy Calculations versus Coupling Constants

AuthorsLi, Song-Wei; Cuadrado, Cristina; Yao, Li-Gong; Hernández Daranas, Antonio ; Guo, Yue-Wei
KeywordsCrystal structure
Chemical structure
Molecular structure
Chemical calculations
Issue Date1-May-2020
PublisherACS Publications
CitationOrganic Letters (2020)
AbstractTwo new macrocyclic cembranoids were isolated from the South China Sea soft coral Lobophytum sp. Quantum mechanical–nuclear magnetic resonance (QM–NMR) methods were decisive in their structural elucidation. Better performance in arriving at definitive structures was obtained by QM–NMR methods upon incorporation of 3JHH values. The validity of this approach also supported an alternative conformational proposal versus that obtained by X-ray crystallography.
Publisher version (URL)https://doi.org/10.1021/acs.orglett.0c01155
Appears in Collections:(IPNA) Artículos
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