结合传统的核磁共振方法和HiFSA完成对- labdane 2α-羟基葡萄酸的1H和13C核磁共振分配。

IF 1.9 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Magnetic Resonance in Chemistry Pub Date : 2025-03-11 DOI:10.1002/mrc.5519

Francisco Juárez-Carrillo, Hugo A. García-Gutiérrez, Mónica Luna-Vázquez, José Carlos Espinoza-Hicks, Judit A. Aviña-Verduzco, Ramón Guzmán-Mejía, Concepción Armenta-Salinas, Carlos M. Cerda-García-Rojas, Julio C. Ontiveros-Rodríguez

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引用次数: 0

摘要

利用传统核磁共振1H、13C、HSQC、HMBC、COSY、NOESY、1D-TOCSY、J-resolved （Jres）等实验数据，以及基于网络的光谱分析软件Cosmic Truth （CT）预发布版的1H迭代全自旋分析（HiFSA）数据，构建自旋模拟，完成了对正-labdane 2α-羟基脲酸(3)的1H和13C光谱的完整分配。实验和理论数据的结合有助于在信号重叠复杂的分子中完成核磁共振分配，如在大多数天然产物中。

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Complete 1H and 13C NMR Assignment of the ent-Labdane 2α-Hydroxyeperuic Acid Combining Conventional NMR Methods and HiFSA

The complete assignment of ¹H and ¹³C spectra of the ent-labdane 2α-hydroxyeperuic acid (3) has been achieved through spin simulation constructed with experimental data obtained from conventional NMR experiments such as ¹H, ¹³C, HSQC, HMBC, COSY, NOESY, 1D-TOCSY, and J-resolved (Jres) and data obtained from ¹H iterative full-spin analysis (HiFSA) in the prerelease version of Cosmic Truth (CT), a web-based software for spectral analysis. The combination of experimental and theoretical data is helpful in the complete NMR assignment of molecules where signal overlapping is complicated, as in most natural products.

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来源期刊

Magnetic Resonance in Chemistry 化学-光谱学

CiteScore

4.70

自引率

10.00%

发文量

审稿时长

1 months

期刊介绍： MRC is devoted to the rapid publication of papers which are concerned with the development of magnetic resonance techniques, or in which the application of such techniques plays a pivotal part. Contributions from scientists working in all areas of NMR, ESR and NQR are invited, and papers describing applications in all branches of chemistry, structural biology and materials chemistry are published. The journal is of particular interest not only to scientists working in academic research, but also those working in commercial organisations who need to keep up-to-date with the latest practical applications of magnetic resonance techniques.