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Can two molecules have the same NMR spectrum? Hexacyclinol revisited
Giacomo Saielli1, Alessandro Bagno
1Istituto CNR per la Tecnologia delle Membrane, Sezione di Padova, via Marzolo 1, 35131 Padova, Italy.
Abstract:
An in-depth DFT computational investigation (B97-2/cc-pVTZ level) of the 1H and 13C NMR spectra of the recently disputed natural substance hexacyclinol, including J(1H,1H) couplings, is presented. Structures 1 and 2 have been compared with regard to the suggested possibility that two molecules have very similar NMR spectra as to be indistinguishable. Despite a remarkable similarity of functional groups present, the two calculated spectra differ in many features related both to chemical shifts and connectivities.
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