This manuscript describes predicted NMR shifts for the limonoid natural product xylogranatin F. The H and C NMR shifts of four diastereomers were evaluated by GIAO and hybrid DFT/parametric DU8+ methods. The results of the H and C NMR calculations for both the GIAO method and the DU8+ calculations suggest the revised structure that was recently reassigned by chemical synthesis. Furthermore, we show that while DU8+ provides superior accuracy with less computation time, GIAO points to the correct structure with more distinguishable data in this case study.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8048713PMC
http://dx.doi.org/10.1002/chir.23189DOI Listing

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