Structure Reassignment of Echinosulfone A and the Echinosulfonic Acids A-D Supported by Single-Crystal X-ray Diffraction and Density Functional Theory Analysis.
Samuele SalaGareth L NealonAlexandre N SobolevJane FromontOliver GomezGavin R FlemattiPublished in: Journal of natural products (2020)
Two previously reported bis-indole alkaloids, echinosulfone A and echinosulfonic acid B, have been isolated for the first time from a Western Australian marine sponge, Crella sp. (order: Poecilosclerida, family: Crellidae). Single-crystal X-ray diffraction of a decomposition product of echinosulfone A prompted our investigation and subsequent structure reassignment of the echinosulfonic acid natural product family, which we report here. The reassignments are supported by analysis of 1D and 2D NMR data, MS fragmentation, and DFT calculations of 13C NMR shifts.
Keyphrases
- density functional theory
- high resolution
- solid state
- molecular dynamics
- electron microscopy
- magnetic resonance
- mass spectrometry
- dual energy
- multiple sclerosis
- crystal structure
- ms ms
- ionic liquid
- electronic health record
- south africa
- magnetic resonance imaging
- computed tomography
- big data
- machine learning
- data analysis