Phytochemical Study of Senecio volckmannii Assisted by CASE-3D with Residual Dipolar Couplings and Isotropic 1H/13C NMR Chemical Shifts

PADRÓN, JOSÉ M.; NICOTRA, VIVIANA E.; GARCÍA, MANUELA E.; GIL, ROBERTO R.; CASTRO, SEBASTIÁN J.; NAVARRO-VÁZQUEZ, ARMANDO

JOURNAL OF NATURAL PRODUCTS

AMER CHEMICAL SOC

Año: 2018 vol. 81 p. 2329 - 2337

0163-3864

Nine new eremophilanolides, with seven known sesquiterpenoids, and 4-hydroxyacetophenone were isolated from the aerial parts of Senecio volckmannii var. volckmannii. The structures of these compounds were fully characterized using a combination of spectroscopic techniques including multinuclear and multidimensional NMR and mass spectrometry. The recently published Computer Assisted 3D Structure Elucidation (CASE-3D) protocol was applied in the configurational and conformational analysis of many of these eremophilanolides on the basis of Residual Dipolar Couplings (RDCs) and/or DFT predicted 1H/13C chemical shifts.