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A problem in the structure assignment of acremolin C, which is most probably identical with acremolin B
Klaus Banert1, Dean J Tantillo2
1a Organic Chemistry, Chemnitz University of Technology , Chemnitz , Germany.
Abstract:
With the help of chemical shifts computed with density functional theory (DFT), it is demonstrated that the reported experimental 13C NMR data of acremolin C are incompatible with the claimed structure of an N2,3-ethenoguanine with an isopropyl group at C-1'. An alternative structure, which is in agreement with both experimental and computed data, presents an isopropyl group at the C-2' position of an N2,3-ethenoguanine and leads to the conclusion that acremolin C is identical with acremolin B.
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