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

被引：0

作者：

Juarez-Carrillo, Francisco ^{[1
]}

Garcia-Gutierrez, Hugo A. ^{[1
]}

Luna-Vazquez, Monica ^{[1
]}

Espinoza-Hicks, Jose Carlos ^{[2
]}

Avina-Verduzco, Judit A. ^{[1
]}

Guzman-Mejia, Ramon ^{[1
]}

Armenta-Salinas, Concepcion ^{[1
]}

Cerda-Garcia-Rojas, Carlos M. ^{[3
]}

Ontiveros-Rodriguez, Julio C. ^{[4
]}

机构：

[1] Univ Michoacana, Inst Invest Quim Biol, MORELIA, MICHOACAN, Mexico

[2] Univ Autonoma Chihuahua, Fac Ciencias Quim, Chihuahua, Chihuahua, Mexico

[3] Inst Politecn Nacl, Ctr Invest & Estudios Avanzados, Dept Quim, Mexico City, Mexico

[4] Univ Michoacana, Consejo Nacl Human Ciencias & Tecnol, Inst Invest Quim Biol, Morelia, Michoacan, Mexico

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2025年

关键词：

Ageratina petiolaris; ent-labdane; HiFSA; NMR assignment; spin simulation; PROTON COUPLING-CONSTANTS; SECONDARY METABOLITES; DITERPENOIDS; PREDICTION; MOLECULES;

D O I：

10.1002/mrc.5519

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The complete assignment of H-1 and C-13 spectra of the ent-labdane 2 alpha-hydroxyeperuic acid (3) has been achieved through spin simulation constructed with experimental data obtained from conventional NMR experiments such as H-1, C-13, HSQC, HMBC, COSY, NOESY, 1D-TOCSY, and J-resolved (Jres) and data obtained from( 1)H 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.

引用

页数：7

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