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

Journal of the Brazilian Chemical Society

Pilli, Ronaldo A.¹  Della-Felice, Franco² 

[1] Universidad Nacional de Rosario, Rosario, Argentina;Universidade de Campinas, Campinas, Brazil

关键词: total synthesis;    natural products;    NMR calculations;    computational chemistry;    GIAO.;   

DOI  :  10.21577/0103-5053.20180027

学科分类：化学（综合）

来源: SciELO

【 摘 要 】

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.

【 授权许可】

CC BY