title: Can two molecules have the same NMR spectrum? Hexacyclinol revisited.
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.
authors.affiliation: Istituto CNR per la Tecnologia delle Membrane, Sezione di Padova, via Marzolo 1, 35131 Padova, Italy.
authors.forename: Giacomo
authors.initials: G
authors.lastname: Saielli
authors.forename: Alessandro
authors.initials: A
authors.lastname: Bagno
mesh_terms: D018360:Crystallography, X-Ray; D004852:Epoxy Compounds / Q000737:chemistry*; D007536:Isomerism; D008968:Molecular Conformation; D015394:Molecular Structure; D019906:Nuclear Magnetic Resonance, Biomolecular; D011083:Polycyclic Compounds / Q000737:chemistry*
chemical_list: D004852:Epoxy Compounds; D011083:Polycyclic Compounds; C469535:hexacyclinol