Applying Computer-Assisted Structure Elucidation Algorithms for the Purpose of Structure Validation: Revisiting the NMR Assignments of Hexacyclinol, J. Nat. Prod. 2008, 71, 581–588
Discussion about Computer-assisted structure elucidation (CASE) using a combination of 1D and 2D NMR data. The article describes the application of the ACD/Structure Elucidator expert system to study two hypothetical hexacyclinol structures derived by different researchers.