NMR case study of ropinirole

Concentration-dependent effects of nonexchangeable proton resonances

Research output: Contribution to journalArticleResearchpeer-review

2 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)715-718
Number of pages4
JournalMagnetic Resonance in Chemistry
Volume52
Issue number11
DOIs
Publication statusPublished - 2014

Cite this

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title = "NMR case study of ropinirole: Concentration-dependent effects of nonexchangeable proton resonances",
abstract = "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.",
author = "Jorg, {Manuela Therese} and Headey, {Stephen James} and Scammells, {Peter John} and Benvenuto Capuano",
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journal = "Magnetic Resonance in Chemistry",
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publisher = "John Wiley & Sons",
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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 journalArticleResearchpeer-review

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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

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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.

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