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  • Title: SCRF-DFT and NMR comparison of tetracycline and 5a,6-anhydrotetracycline in solution.
    Author: Othersen OG, Waibel R, Lanig H, Gmeiner P, Clark T.
    Journal: J Phys Chem B; 2006 Dec 07; 110(48):24766-74. PubMed ID: 17134242.
    Abstract:
    A combination of structures, energies, and spectral data calculated using density functional theory (DFT) with experimental NMR data has been used to assign conformational equilibria for tetracycline and 5a,6-anhydrotetracycline in water at pH 1, 7, and 10 and in chloroform (5a,6-anhydrotetracycline) and methanol (tetracycline). The results suggest that tetracycline always prefers the extended conformation but that 5a,6-anhydrotetracycline exists in water as a mixture of the two conformers and in chloroform exclusively in the twisted conformation. The conformational equilibria are also shown to be pH dependent.
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