Quantum Mechanical Calculation of NMR Parameters in the Stereostructural Determination of Natural Products

The present microreview highlights the recent goals reached by the application of a combined approach of NMR spectroscopy and quantum chemical methods in the structural studies of natural products. In particular, different case studies are reported, showing the comparison of calculated NMR parameters at the quantum mechanical (QM) theory level with experimental data for the configurational assignment of organic compounds. Moreover, it is shown that the QM–NMR approach can be used as a fast and convenient method to lead the total synthesis of complex natural products to the correct stereoisomer. Through recent analysis of the covalent complex formed between d(GACTAATTGAC)‐(GTCAATTAGTC) and (+)‐yatakemycin, the potential application of this hybrid method as a useful tool for the characterization of bioactive molecule–biopolymer interactions is presented.