Computer-Guided Total Synthesis of Natural Products. Recent Examples and Future Perspectives

posted on 09.05.2018 by Franco Della-Felice, Ronaldo A. Pilli, Ariel M. Sarotti

Quantum chemical calculations of nuclear magnetic resonance (NMR) shifts and coupling constants have been extensively employed in recent years mainly to facilitate structural elucidation of organic molecules. When the results of such calculations are used to determine the most likely structure of a natural product in advance, guiding the subsequent synthetic work, the term “computer-guided synthesis” could be coined. This review article describes the most relevant examples from recent literature, highlighting the scope and limitations of this merged computational/experimental approach as well.