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Crystal Structure of Limonoid 6-O-Acetylswietephragmin E and Theoretical Study of Nuclear Magnetic Resonance Spectra of Phragmalin Limonoids

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The limonoids form a group of triterpenoids with important biological activities, such as inhibiting the growth of cancerous tumors and preventing the development of insects, either by interfering on growth or making feeding impossible. In this work we performed quantum chemical calculations based on Density Functional Theory (DFT/B3PW91/DGAUSS) to obtain data of Nuclear Magnetic Resonance (NMR) and for optimization of the geometry of six limonoids of the phragmalin type isolated of Swietenia macrophylla. The NMR calculation results showed good agreement with experimental data and were used to suggest the relative stereochemistry at positions C6 and C2′ of four of the six limonoids studied. Additionally, the crystal structure of limonoid 6-O-acetylswietephragmin E was determined by X-ray diffraction, confirming the relative stereochemistry at position C6 predicted by theoretical calculations. The results indicated that the calculated geometric parameters are close to the X-ray crystal structure.
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Document Type: Research Article

Publication date: 01 November 2012

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