Abstract
| Original language | English |
|---|---|
| Pages (from-to) | 715-718 |
| Number of pages | 4 |
| Journal | Magnetic Resonance in Chemistry |
| Volume | 52 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - 2014 |
Cite this
}
NMR case study of ropinirole : Concentration-dependent effects of nonexchangeable proton resonances. / Jorg, Manuela Therese; Headey, Stephen James; Scammells, Peter John; Capuano, Benvenuto.
In: Magnetic Resonance in Chemistry, Vol. 52, No. 11, 2014, p. 715-718.Research output: Contribution to journal › Article › Research › peer-review
TY - JOUR
T1 - NMR case study of ropinirole
T2 - Concentration-dependent effects of nonexchangeable proton resonances
AU - Jorg, Manuela Therese
AU - Headey, Stephen James
AU - Scammells, Peter John
AU - Capuano, Benvenuto
PY - 2014
Y1 - 2014
N2 - NMR is an established technique that is commonly used for structure characterization and determination of purity of small molecules. It is generally accepted that nonexchangeable protons of chemical structures show a characteristic chemical shift and signal multiplicity depending on the local geometry, such as binding partners, bond lengths and binding angle. The chemical shifts of nonexchangeable protons, unlike for exchangeable protons, are typically independent from the sample concentration. However, significant changes in chemical shifts of nonexchangeable protons have been previously reported for a range of scaffolds including quinolones, indoles, benzofurans, naphthalenes and other related structures. Details about the concentration of a sample are generally not reported for NMR experiments; however, unidentified as well as unreported concentration-dependent NMR effects complicate the reproducibility and comparison of spectral data from different experiments and potentially lead to false interpretation of results.
AB - NMR is an established technique that is commonly used for structure characterization and determination of purity of small molecules. It is generally accepted that nonexchangeable protons of chemical structures show a characteristic chemical shift and signal multiplicity depending on the local geometry, such as binding partners, bond lengths and binding angle. The chemical shifts of nonexchangeable protons, unlike for exchangeable protons, are typically independent from the sample concentration. However, significant changes in chemical shifts of nonexchangeable protons have been previously reported for a range of scaffolds including quinolones, indoles, benzofurans, naphthalenes and other related structures. Details about the concentration of a sample are generally not reported for NMR experiments; however, unidentified as well as unreported concentration-dependent NMR effects complicate the reproducibility and comparison of spectral data from different experiments and potentially lead to false interpretation of results.
UR - http://onlinelibrary.wiley.com/doi/10.1002/mrc.4114/epdf
U2 - 10.1002/mrc.4114
DO - 10.1002/mrc.4114
M3 - Article
VL - 52
SP - 715
EP - 718
JO - Magnetic Resonance in Chemistry
JF - Magnetic Resonance in Chemistry
SN - 0749-1581
IS - 11
ER -