Identification of (−)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl) ethyl]ferulamide, a Natural Product Isolated from Croton Pullei: Theoretical and Experimental Analysis

International Journal of Molecular Sciences

Silvana de O. Silva¹  Rosana N.S. Peixoto¹  José Rogério A. Silva¹  Cláudio N. Alves¹  Giselle M.S.P. Guilhon¹  Lourivaldo S. Santos¹ 

[1] Faculty of Chemistry, Institute of Exact and Natural Sciences, Federal University of Pará, CP 11101, Belém, PA 66075-110, Brazil; E-Mails:

关键词: DFT;    B3LYP;    B3PW91;    NMR;    IR;    ferulic acid derivative;   

DOI  :  10.3390/ijms12129389

来源: mdpi

【 摘 要 】

Ferulic acid (FA) and its derivatives (FADs) are known for a variety of biological activities, such as photo-protective agent, antioxidant, antiatherogenic and antiplasmodial activities. During structural definition of a FAD isolated from Croton pullei, the possibility of a heterologous series made this definition difficult. In this regard, computational simulations were performed using theoretical calculations at DFT level to predict Infrared (IR) and Nuclear Magnetic Resonance (NMR) data. The IR and NMR ¹³C and ¹H data were compared with the theoretical calculations performed for three structural possibilities of a heterologous series. The theoretical results were compared with the experimental data through linear regression in order to define the most probable structure and showed satisfactory values.

【 授权许可】

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© 2011 by the authors; licensee MDPI, Basel, Switzerland.