Computer-guided total synthesis of natural products. Recent examples and Future perspectives
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Sociedade Brasileira de Química
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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.
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