Structure and tautomerism of tenuazonic acid – A synergetic computational and spectroscopic approach

Add time:09/07/2019    Source:sciencedirect.com

All reasonable tautomers and rotamers of tenuazonic acid, which is considered to be of the highest toxicity amongst the Alternaria mycotoxins, were investigated by DFT calculations at different levels of theory in gas phase and in solution to obtain optimized geometries for further examinations. Calculated NMR spectra of tautomeric structures are being presented and compared to experimental data to finally achieve a synergetic computational and spectroscopic approach for structure elucidation of 3-acetyltetramic acids, affording the predominant tautomer of tenuazonic acid in aqueous solution. Furthermore we were able to simulate the less hindered rotation of the exocyclic acetyl group, which occurs after dissociation of tenuazonic acid in protic solvents.

We also recommend Trading Suppliers and Manufacturers of 3-acetyltetronic acid (cas 16690-05-4). Pls Click Website Link as below: cas 16690-05-4 suppliers

Prev:A spectrochemometric approach to tautomerism and hydrogen-bonding in 3-acyltetronic acids
Next:Paper chromatographic and electrophoretic separation and identification of some naturally occurring tetronic acids)