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

J Nat Prod. 2018 Nov 26;81(11):2329-2337. doi: 10.1021/acs.jnatprod.8b00162. Epub 2018 Oct 25.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Carbon-13 Magnetic Resonance Spectroscopy / methods*
  • Molecular Structure
  • Phytochemicals / chemistry*
  • Proton Magnetic Resonance Spectroscopy / methods*
  • Senecio / chemistry*

Substances

  • Phytochemicals