期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 83, 期 24, 页码 15101-15109出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.joc.8b02364
关键词
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资金
- Gobierno Vasco-Eusko Jaurlaritza [IT-324-07]
- Spanish Ministerio de Economia y Competitividad [CTQ2013-45415-P, CTQ2014-51912-REDC, CTQ2016-80375]
- UPV/EHU
All possible demethylation reactions of a diverse family of quaternary alkaloids by means of DFT calculations are here described. We aim to develop a rational model that allows the explanation of the high selectivity observed experimentally and predicts the occurrence of new alkaloid derivatives. To this end, we have performed a detailed analysis of the initial reagents and products. In addition, as a proof of concept, an experimentally unknown demethylation reaction of coralyne has been carried out, thus verifying the reliability of the theoretical model presented here.
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