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首页> 外文期刊>Journal of the Korean Society for Applied Biological Chemistry >Conversion of Flavonoids and Their Conformation by NMR and DFT
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Conversion of Flavonoids and Their Conformation by NMR and DFT

机译：黄酮类化合物的转化及其构象的NMR和DFT

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摘要

Wide range of various biological activities of chalcones motivated the syntheses of three chalcone derivatives. The conversion to flavanones was confirmed by H-1- nuclear magnetic resonance (NMR) spectral data. The reason for the aforesaid conversion was elucidated based on the potential energy values of the derivatives, calculated using the density functional theory based on the Hatree-Fock method with B3LYP functional and the 6-31G* basis set. The rate constants of the derivatives were obtained from the NMR data, and the relevant transition states were considered to explain the relationship between the rate constants and the potential energy differences. These findings can help us predict the molecular stabilities of flavonoids, including chalcones and flavanones, using density functional theory calculations
机译：查耳酮的广泛的各种生物活性促使三种查尔酮衍生物的合成。通过H-1-核磁共振（NMR）光谱数据证实了向黄烷酮的转化。基于基于具有B3LYP官能度的Hatree-Fock方法和6-31G *基集的密度泛函理论计算的衍生物的势能值，阐明了进行上述转化的原因。从NMR数据获得衍生物的速率常数，并考虑相关的过渡态以解释速率常数与势能差之间的关系。这些发现可以帮助我们使用密度泛函理论计算预测黄酮类化合物的分子稳定性，包括查耳酮和黄烷酮。

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