التفاصيل البيبلوغرافية
| العنوان: |
Molecular Disorder in (‒)-Encecanescin |
| المؤلفون: |
Benito Reyes-Trejo, Diana Guerra-Ramírez, Holber Zuleta-Prada, Rosa Santillán, María Elena Sánchez-Mendoza, Jesús Arrieta, Lino Reyes |
| المصدر: |
Molecules, Vol 19, Iss 4, Pp 4695-4707 (2014) |
| بيانات النشر: |
MDPI AG, 2014. |
| سنة النشر: |
2014 |
| المجموعة: |
LCC:Organic chemistry |
| مصطلحات موضوعية: |
encecanescin, DFT calculations, X-ray diffraction, FTIR and NMR spectra, Organic chemistry, QD241-441 |
| الوصف: |
(‒)-Encecanescin (1) has been isolated from the leaves of Eupatorium aschembornianum. Two conformers are present in the crystal structure as a result of molecular disorder. The structure of 1 was established by 1H- and 13C-NMR spectroscopy in CDCl3 solution using 2D NMR techniques (gHSQC, gHMBC and NOESY). A Monte Carlo random search using molecular mechanics followed by the geometry optimization of each minimum energy structure using density functional theory (DFT) calculations at the B3LYP/6–31G* level and a Boltzmann analysis of the total energies generated accurate molecular models describing the conformational behavior of 1. The three most stable conformers 2–4 of compound 1 were reoptimized at the B3LYP/6-311++G(d,p) level of theory using CHCl3 as a solvent. Correlations between the experimental 1H- and 13C-NMR chemical shifts (δexp) have been found, and the GIAO/B3LYP/6-311++G(d,p) calculated magnetic isotropic shielding tensors (σcalc) for conformers 2 and 3, δexp = a + b σcalc, are reported. A good linear relationship between the experimental and calculated NMR data has been obtained for protons and carbon atoms. |
| نوع الوثيقة: |
article |
| وصف الملف: |
electronic resource |
| اللغة: |
English |
| تدمد: |
1420-3049 |
| Relation: |
http://www.mdpi.com/1420-3049/19/4/4695; https://doaj.org/toc/1420-3049 |
| DOI: |
10.3390/molecules19044695 |
| URL الوصول: |
https://doaj.org/article/3fd631d7f3aa4e32b1ac25fa768b1345 |
| رقم الانضمام: |
edsdoj.3fd631d7f3aa4e32b1ac25fa768b1345 |
| قاعدة البيانات: |
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