DFT,solution, and crystal conformation of eremophilanolides |
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| Affiliation: | 1. Institute of Pathology, University Hospital of Essen, University of Duisburg-Essen, Hufelandstr. 55, 45122 Essen, Germany;2. Institute for Medical Informatics, Biometry and Epidemiology, University Hospital of Essen, University of Duisburg-Essen, Hufelandstr. 55, 45122 Essen, Germany;3. Medizinisches Proteom-Center, Ruhr-Universität Bochum, Universitätsstr. 150, 44780 Bochum, Germany;4. Department of General, Visceral and Transplantation Surgery, University Hospital of Essen, University of Duisburg-Essen, Hufelandstr. 55, 45122 Essen, Germany;5. West German Cancer Centre Essen, University Hospital of Essen, University of Duisburg-Essen, Hufelandstr. 55, 45122 Essen, Germany;6. Clinical Epidemiology, Integrated Research and Treatment Centre, Centre for Sepsis Control and Care (CSCC), Jena University Hospital, Erlanger Allee 101, 07747 Jena, Germany;7. Department of Gastroenterology and Hepatology, University Hospital of Essen, University of Duisburg-Essen, Hufelandstr. 55, 45122 Essen, Germany;1. Department of Physical Chemistry, University of Bucharest, 4-12 Elisabeta Blvd., Bucharest 030018, Romania;2. National Institute of Materials Physics, P.O. Box MG-7, Magurele 077125, Romania;3. Department of Inorganic Chemistry, University of Bucharest, 23 Dumbrava Rosie st, sector 2, Bucharest 020464, Romania |
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| Abstract: | The minimum energy conformation of five eremophilanolides (1–5) from the tubercles of Psacalium paucicapitatum was calculated using density functional theory (DFT) at the B3LYP/6-31G1 level. Comparison of the experimental 1H–1H coupling constant values of 1–5 with those generated employing a generalized Karplus-type relationship using dihedral angles extracted from the DFT calculation and from the crystal structures for 1 and 3–5 shows good agreement. The A ring of 1–5 adopts an almost perfect chair conformation with the Me-14 group in an axial position and the Me-15 in an equatorial position. |
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