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  • Title: Density functional theory calculation of 13C NMR shifts of diazaphenanthrene alkaloids: reinvestigation of the structure of samoquasine A.
    Author: Timmons C, Wipf P.
    Journal: J Org Chem; 2008 Nov 21; 73(22):9168-70. PubMed ID: 18925785.
    Abstract:
    The (13)C NMR shifts of 48 diazaphenanthrene-type alkaloids have been calculated at the B3LYP/6-311+G(2d,p) level of theory. The results support the structural reassignment of samoquasine A as 2.
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