Computer-aided Structure Elucidation of Neolignans

  title={Computer-aided Structure Elucidation of Neolignans},
  author={Mara B. Costantin and Marcelo Jos{\'e} Pena Ferreira and Gilberto V. Rodrigues and Vicente de Paulo Emerenciano},
  journal={Natural Product Communications},
This paper describes a new module of the expert system SISTEMAT used for the prediction of the skeletons of neolignans by 13C NMR, 1H NMR and botanical data obtained from the literature. SISTEMAT is composed of MACRONO, SISCONST, C13MACH, H1MACH and SISOCBOT programs, each analyzing data of the neolignan in question to predict the carbon skeleton of the compound. From these results, the global probability is computed and the most probable skeleton predicted. SISTEMAT predicted the skeletons of… Expand
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