Abstract
Oenothein B is a dimeric hydrolyzable tannin with a wide range of biological activities, such as antitumour, anti-inflammatory and antiviral. Its nuclear magnetic resonance (NMR) at room temperature show duplications and broadening of signals. Experiments of 1D and 2D NMR at lower temperatures were useful for the complete NMR assignments of all hydrogens and carbons. The 3D structure of the most stable conformer was determined for the first time by nuclear Overhauser effect spectroscopy (NOESY) experiment (-20 deg C) and density functional theory (DFT)(B3LYP/6-31G)/ polarizable continuum model (PCM) quantum chemical calculations. The favoured conformation showed a highly compacted geometry and a lack of symmetry, in which the two valoneoyl groups showed distinct conformational parameters and stabilities. (author)
Santos, Suzana C.;
Carvalho, Ariadne G.;
Fortes, Gilmara A.C.;
Ferri, Pedro H.;
Oliveira, Anselmo E. de,
[1]
- Universidade Federal de Goias (UFGO), Goiania, GO (Brazil). Instituto de Quimica
Citation Formats
Santos, Suzana C., Carvalho, Ariadne G., Fortes, Gilmara A.C., Ferri, Pedro H., and Oliveira, Anselmo E. de,.
Variable-temperature NMR and conformational analysis of Oenothein B.
Brazil: N. p.,
2014.
Web.
Santos, Suzana C., Carvalho, Ariadne G., Fortes, Gilmara A.C., Ferri, Pedro H., & Oliveira, Anselmo E. de,.
Variable-temperature NMR and conformational analysis of Oenothein B.
Brazil.
Santos, Suzana C., Carvalho, Ariadne G., Fortes, Gilmara A.C., Ferri, Pedro H., and Oliveira, Anselmo E. de,.
2014.
"Variable-temperature NMR and conformational analysis of Oenothein B."
Brazil.
@misc{etde_22203270,
title = {Variable-temperature NMR and conformational analysis of Oenothein B}
author = {Santos, Suzana C., Carvalho, Ariadne G., Fortes, Gilmara A.C., Ferri, Pedro H., and Oliveira, Anselmo E. de,}
abstractNote = {Oenothein B is a dimeric hydrolyzable tannin with a wide range of biological activities, such as antitumour, anti-inflammatory and antiviral. Its nuclear magnetic resonance (NMR) at room temperature show duplications and broadening of signals. Experiments of 1D and 2D NMR at lower temperatures were useful for the complete NMR assignments of all hydrogens and carbons. The 3D structure of the most stable conformer was determined for the first time by nuclear Overhauser effect spectroscopy (NOESY) experiment (-20 deg C) and density functional theory (DFT)(B3LYP/6-31G)/ polarizable continuum model (PCM) quantum chemical calculations. The favoured conformation showed a highly compacted geometry and a lack of symmetry, in which the two valoneoyl groups showed distinct conformational parameters and stabilities. (author)}
journal = []
issue = {2}
volume = {25}
journal type = {AC}
place = {Brazil}
year = {2014}
month = {Feb}
}
title = {Variable-temperature NMR and conformational analysis of Oenothein B}
author = {Santos, Suzana C., Carvalho, Ariadne G., Fortes, Gilmara A.C., Ferri, Pedro H., and Oliveira, Anselmo E. de,}
abstractNote = {Oenothein B is a dimeric hydrolyzable tannin with a wide range of biological activities, such as antitumour, anti-inflammatory and antiviral. Its nuclear magnetic resonance (NMR) at room temperature show duplications and broadening of signals. Experiments of 1D and 2D NMR at lower temperatures were useful for the complete NMR assignments of all hydrogens and carbons. The 3D structure of the most stable conformer was determined for the first time by nuclear Overhauser effect spectroscopy (NOESY) experiment (-20 deg C) and density functional theory (DFT)(B3LYP/6-31G)/ polarizable continuum model (PCM) quantum chemical calculations. The favoured conformation showed a highly compacted geometry and a lack of symmetry, in which the two valoneoyl groups showed distinct conformational parameters and stabilities. (author)}
journal = []
issue = {2}
volume = {25}
journal type = {AC}
place = {Brazil}
year = {2014}
month = {Feb}
}