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Int. J. Mol. Sci. 2011, 12(12), 9389-9403; doi:10.3390/ijms12129389

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

Faculty of Chemistry, Institute of Exact and Natural Sciences, Federal University of Pará, CP 11101, Belém, PA 66075-110, Brazil
Faculty of Chemistry Engineering, Institute of Technology, Federal University of Pará, Belém, PA 66075-110, Brazil
Authors to whom correspondence should be addressed.
Received: 31 August 2011 / Revised: 23 November 2011 / Accepted: 5 December 2011 / Published: 15 December 2011
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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.
Keywords: DFT; B3LYP; B3PW91; NMR; IR; ferulic acid derivative DFT; B3LYP; B3PW91; NMR; IR; ferulic acid derivative
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Silva, S.O.; Peixoto, R.N.; Silva, J.R.A.; Alves, C.N.; Guilhon, G.M.; Santos, L.S.; Brasil, D.S. Identification of (−)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl) ethyl]ferulamide, a Natural Product Isolated from Croton Pullei: Theoretical and Experimental Analysis. Int. J. Mol. Sci. 2011, 12, 9389-9403.

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