Microbiology and Biochemical Pharmaceutical Engineering Research Center of Guizhou Provincial Department of Education, Guizhou Medical University, Guiyang 550025, China.
Department of Chemistry, School of Chemistry and Chemical Engineering, Chongqing University, No. 55 Daxuecheng South Rd., Shapingba, Chongqing 401331, China.
J Chem Phys. 2024 May 7;160(17). doi: 10.1063/5.0205481.
Chromones are a class of naturally occurring compounds, renowned for their diverse biological activities with significant relevance in medicine and biochemistry. This study marks the first analysis of rotational spectra of both the chromone monomer and its monohydrate through Fourier transform microwave spectroscopy. The observation of nine mono-substituted 13C isotopologues facilitated a semi-experimental determination of the equilibrium structure of the chromone monomer. In the case of chromone monohydrate, two distinct isomers were identified, each characterized by a combination of O-H⋯O and C-H⋯O hydrogen bonds involving the chromone's carbonyl group. This study further delved into intermolecular non-covalent interactions, employing different theoretical approaches. The relative population ratio of the two identified isomers was estimated to be about 2:1 within the supersonic jet.
类黄酮是一类天然存在的化合物，以其多样的生物活性而闻名，在医学和生物化学领域具有重要意义。本研究首次通过傅里叶变换微波光谱法对类黄酮单体及其一水合物的转动光谱进行了分析。观察到九个单取代 13C 同位素，有助于对半经验确定类黄酮单体的平衡结构。对于类黄酮一水合物，鉴定出两种不同的异构体，每种异构体都通过涉及类黄酮羰基的 O-H⋯O 和 C-H⋯O 氢键组合来表征。本研究还进一步利用不同的理论方法研究了分子间非共价相互作用。在超音速射流中，两种鉴定出的异构体的相对种群比估计约为 2:1。
