Stereochemical revision of xylogranatin F by GIAO and DU8+ NMR calculations.

This manuscript describes predicted NMR shifts for the limonoid natural product xylogranatin F. The 1H and 13C NMR shifts of four diastereomers were evaluated by GIAO and hybrid DFT/parametric DU8+ methods. The results of the 1H and 13C 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. [ABSTRACT FROM AUTHOR]