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

共 50 条

[21] Complete assignment of 1H and 13C NMR data for nine protopanaxatriol glycosides
Teng, RW
Li, HZ
Chen, JT
Wang, DZ
He, YN
Yang, CR
MAGNETIC RESONANCE IN CHEMISTRY, 2002, 40 (07) : 483 - 488
[22] Complete assignment of the 1H NMR data and reassignment of 13C NMR data of four spongian diterpenes
Hayton, Joshua B.
Grant, Gary D.
Carroll, Anthony R.
MAGNETIC RESONANCE IN CHEMISTRY, 2017, 55 (11) : 1029 - 1035
[23] Complete 1H and 13C NMR spectral assignment of α- and β-adenosine, 2'-deoxyadenosine and their acetate derivatives
Ciuffreda, P.
Casatii, S.
Manzocchi, A.
MAGNETIC RESONANCE IN CHEMISTRY, 2007, 45 (09) : 781 - 784
[24] Complete Assignment of 1H and 13C NMR Spectra of 1,2,4-Trisubstituted Pyrroles
Anselmi, Elsa
Abarbri, Mohamed
Duchene, Alain
Lamande-Langle, Sandrine
Thibonnet, Jerome
JOURNAL OF SPECTROSCOPY, 2013, 2013
[25] Complete assignment of 1H and 13C NMR spectra of new pentacyclic triterpene acid benzyl esters
Weis, R
Seebacher, W
MAGNETIC RESONANCE IN CHEMISTRY, 2002, 40 (07) : 455 - 457
[26] Complete assignment of 1H and 13C NMR data for three aryltetralin lignan lactones
da Silva, R
Heleno, VCG
de Albuquerque, S
Bastos, JK
Silva, MLAE
Donate, PM
da Silva, GVJ
MAGNETIC RESONANCE IN CHEMISTRY, 2004, 42 (11) : 985 - 989
[27] Complete Assignment of the 1H and 13C NMR Spectra of Steroidal Sapogenins: Smilagenin and Sarsasapogenin
Magn Res Chem, 7 (441):
[28] Complete assignment of the 1H and 13C NMR spectra of some lignoids from Lauraceae
Barbosa-Filho, JM
da-Cunha, EVL
da Silva, MS
MAGNETIC RESONANCE IN CHEMISTRY, 1998, 36 (12) : 929 - 935
[29] Assignment of the 1H and 13C NMR signals of some benzofurocoumarins
Quezada, Elias
Santana, Lourdes
Uriarte, Eugenio
MAGNETIC RESONANCE IN CHEMISTRY, 2006, 44 (06) : 644 - 647
[30] Assignment of the 1H and 13C NMR signals of some hydroxyphenylcoumarins
Quezada, Elias
Vilar, Santiago
Vina, Dolores
Santana, Lourdes
Uriarte, Eugenio
MAGNETIC RESONANCE IN CHEMISTRY, 2007, 45 (01) : 99 - 101

← 1 2 3 4 5 →