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Theoretical study of Ni(0)-catalyzed intermolecular hydroamination of branched 1,3-dienes: reaction mechanism, regioselectivity, enantioselectivity, and prediction of the ligand.
J Mol Model
December 2024
College of Chemistry and Material Science, Shandong Agricultural University, Taian, Shandong, 271018, People's Republic of China.
Context: Nickel-catalyzed hydroamination of dienes with phenylmethanamines was studied theoretically to investigate reaction mechanism. These calculated results revealed that Ni-catalyzed hydroamination began with the O - H bond activation of trifluoroethanol, including three important elementary steps: the ligand-to-ligand hydrogen migration, the nucleophilic attack of phenylmethanamine, and hydrogen migration. The nucleophilic attack of phenylmethanamine was the rate-determining step, and the branched product of 3,4-addition with (S)-chirality was the most dominant.
View Article and Find Full Text PDFRAIChU: automating the visualisation of natural product biosynthesis.
J Cheminform
September 2024
Bioinformatics Group, Wageningen University, Droevendaalsesteeg 1, 6708 PB, Wageningen, The Netherlands.
Natural products are molecules that fulfil a range of important ecological functions. Many natural products have been exploited for pharmaceutical and agricultural applications. In contrast to many other specialised metabolites, the products of modular nonribosomal peptide synthetase (NRPS) and polyketide synthase (PKS) systems can often (partially) be predicted from the DNA sequence of the biosynthetic gene clusters.
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