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Award ID contains: 1955892

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  1. ; ; ; (, European Journal of Organic Chemistry)
    Abstract Using computational methods and chemical intuition, the proposed structure of janthinolide A is shown to be incorrect. It is further shown that the material described as janthinolide A is highly likely to be janthinolide C. 
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  2. ; ; ; (, European Journal of Organic Chemistry)
    Abstract Unusual polyenols that defied chemical principles were reassigned as the nucleosides, adenosine and uridine, using a combination of chemical intuition underpinned by Computer Assisted Structure Elucidation (CASE) and DFT methods. 
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  3. ; ; (, Angewandte Chemie International Edition)
    Abstract A new complexity building photoinduced cascade which amounts to an unprecedented formal [4+2+2+2] cycloaddition topology is developed to access complex nitrogen polyheterocycles. This photocascade is initiated by the excited state intramolecular proton transfer (ESIPT) in aromatic amino ketones with tethered dual unsaturated pendants, i.e. pyrrole and alkenic moieties, resulting in the formation of four σ‐bonds and setting six new stereogenic centers in a single experimentally simple photochemical step with up to 220 mcbit complexity increases. 
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  4. ; ; ; ; ; ; ; ; ; ; et al (, Journal of Natural Products)
    Full Text Available 
  5. ; ; (, Organic Letters)
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  6. ; (, Natural Product Reports)
    Mostly covering 2018 to 2022 This article describes a personal selection of recent misassigned structures of natural products and their revision with the aid of DU8ML, a machine learning-augmented DFT computational method for fast and accurate calculations of solution NMR chemical shifts and spin–spin coupling constants. 
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  7. ; (, The Journal of Organic Chemistry)
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  8. ; (, The Journal of Organic Chemistry)
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  9. ; (, The Journal of Organic Chemistry)
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  10. (, Mendeleev communications)
    null (Ed.)
    DU8+ calculations of 13C NMR chemical shifts suggested that the structures of isoserrins A, B, and D – which were recently isolated from medicinal plant Isodon serra – are misassigned. Computationally driven structure revisions are presented in this communication 
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