Use este identificador para citar ou linkar para este item: https://locus.ufv.br//handle/123456789/21954
Tipo: Artigo
Título: A novel alkaloid isolated from Crotalaria paulina and identified by NMR and DFT calculations
Autor(es): Oliveira, Ramon Prata
Demuner, Antonio Jacinto
Alvarenga, Elson Santiago
Barbosa, Luiz Claudio Almeida
Silva, Thiago de Melo
Abstract: Pyrrolizidine alkaloids (PAs) are secondary metabolites found in Crotalaria genus and are known to have several biological activities. A novel macrocycle bislactone alkaloid, coined ethylcrotaline, was isolated and purified from the aerial parts of Crotalaria paulina. The novel macrocycle was identified with the aid of high resolution mass spectrometry and advanced nuclear magnetic resonance techniques. The relative stereochemistry of the alkaloid was defined by comparing the calculated quantum mechanical hydrogen and carbon chemical shifts of eight candidate structures with the experimental NMR data. The best fit between the eight candidate structures and the experimental NMR chemical shifts was defined by the DP4 statistical analyses and the Mean Absolute Error (MAE) calculations.
Palavras-chave: MAE
DP4
Macrocycle
Ethylcrotaline
Pyrrolizidine
Bislactone
Editor: Journal of Molecular Structure
Tipo de Acesso: Elsevier B.V.
URI: https://doi.org/10.1016/j.molstruc.2017.09.065
http://www.locus.ufv.br/handle/123456789/21954
Data do documento: 15-Fev-2018
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