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An unequivocal1H NMR structural assignment of TOX8 and TOX9, the two most abundant toxaphene congeners in marine mammals |
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| Authors: | Walter Vetter Gerd Scherer Martin Schlabach Bernd Luckas Michael Oehme |
| Institution: | 1. Institut für Ern?hrung und Umwelt, Friedrich-Schiller-Universit?t-Jena, Dornburger Strasse. 25, D-07743, Jena, Germany 2. Max-Planck-Gesellschaft, Arbeitsgruppe “Enzymologie der Peptidbindung”, Weinbergweg 16a, D-06120, Halle, Germany 3. Norwegian Institute for Air Research, P.O. Box 64, N-2001, Lillestr?m, Norway |
| Abstract: | The structure of the two most abundant toxaphene congeners has unequivocally been established by 500 MHz1H NMR spectroscopy as 2-endo,3-exo,5-endo, 6-exo,8,8,9,10,10-nonachlorobornane (TOX9) and as 2-endo,3-exo,5-endo,6-exo,8,8,10,10-octachlorobornane (TOX8). Semiempirical calculations (AM1 and PM3-MNDO) were carried out for both structures. The distance information found by nuclear Overhauser enhancement (NOE) for the protons is in agreement with the energy minimized AM1 and PM3-MNDO structures. For these definitively established NMR data for TOX8 and TOX9, together with literature data for other toxaphene isolates, a set of rules has been derived for1H chemical shifts in polychlorinated bornane structures. A set of rules is also proposed for assigning systematical nomenclature to NMR-derived polychloro bornane structures. |
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