A problem in the structure assignment of acremolin C,which is most probably identical with acremolin B |
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| Authors: | Klaus Banert Dean J. Tantillo |
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| Affiliation: | 1. Organic Chemistry, Chemnitz University of Technology, Chemnitz, Germany;2. klaus.banert@chemie.tu-chemnitz.de djtantillo@ucdavis.edu;3. Department of Chemistry, University of California, Davis, CA, United States |
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| 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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| Keywords: | Marine fungi N(2),3 ethenoguanines 13C NMR spectroscopy computational chemistry structural corrigendum |
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