A. J. Williams, M. E. Elyashberg, K. A. Blinov, D. C. Lankin, G. E. Martin, W. F. Reynolds, J. A. Porco, Jr., C. A. Singleton, and S. Su.
Applying Computer-Assisted Structure Elucidation Algorithms for the Purpose of Structure Validation: Revisiting the NMR Assignments of Hexacyclinol, J. Nat. Prod. 2008, 71, 581–588Discussion 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.