Organic chemists have always had the option of comparing calculated NMR spectra with the experimental data, however, obtaining a perfect match is difficult thanks to errors. A newly developed probability measure, DP4, could change all that allowing them to successfully determine the structure of a range of natural products.

A UK team has demonstrated proof of principle by assigning the stereochemistry or structure of 21 natural products that were originally misassigned in the literature or that required extensive synthesis of diastereoisomers to establish their stereochemistry.

• Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
  S. G. Smith, J. M. Goodman,
  J. Am. Chem. Soc. 2010, 132.
  DOI: 10.1021/ja105035r