【文章名】Stereostructure Assignment of Medium-Sized Rings through an NMR-Computational Combined Approach. Application to the New Germacranes Ketopelenolides C and D
Stereostructure Assignment of Medium-Sized Rings through an NMR-Computational Combined Approach. Application to the New Germacranes Ketopelenolides C and D
作者
Fattorusso, E; Luciano, P; Romano, A; Taglialatela-Scafati, O; Appendino, G; Borriello, M; Fattorusso, C
[摘要]：The new germacrane derivatives ketopelenolides C (2) and D (3) have been isolated from great mugwort (Artemisia arborescens). Their stereostructure elucidation exemplifies some of the, most common pitfalls facing the configurational assignment of medium-sized polyfunctionalized compounds. It was established through a combined strategy including chemical derivatization, NMR data analysis, molecular modeling, and quantum-mechanical calculations including a comparison between experimental C-13 NMR data and a Boltzmann-weighted average of DFT-calculated C-13 NMR chemical shifts.
