A Critical Evaluation of the Quality of Published 13C NMR Data in Natural Product Chemistry

Nuclear Magnetic Resonance spectroscopy contributes very efficiently to the structure elucidation process in organic chemistry

Wolfgang Robien

2017

Scholarcy highlights

  • Nuclear Magnetic Resonance spectroscopy contributes very efficiently to the structure elucidation process in organic chemistry
  • There is no established and well-accepted workflow protocol utilized during the first steps of interpreting spectroscopic data and converting them into structural fragments and combining them, by considering the given spectroscopic constraints, into a final proposal of structure
  • The so-called “combinatorial explosion” in the process of structure generation allows in many cases the generation of reasonable alternatives, which are usually ignored during manual interpretation of the measured data leading to a large number of structural revisions
  • Even when the determined structure is correct, problems may exist such as assignment errors, ignoring chemical shift values, or assigning lines of impurities to the compound under consideration
  • An extremely large heterogeneity in the presentation of carbon NMR data can be observed, but, as a result of the efficiency and precision of spectrum prediction, the published data can be analyzed in substantial detail

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