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Updated: Jun 9, 2026

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics
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真の化学シフト相関マップ:両次元における純粋シフトによるTOCSY実験

Gareth A Morris1, Juan A Aguilar, Robert Evans

  • 1School of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, UK. g.a.morris@manchester.ac.uk

Journal of the American Chemical Society
|August 28, 2010
PubMed
まとめ

純粋シフト核磁共鳴 (NMR) スペクトロスコピーは,同核結合を抑制することによってスペクトルの解像度を劇的に改善します. この研究では,両次元で多重構造を排除し,スペクトル解析を簡素化する新しい2D NMR実験を紹介しています.

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NMR Spectroscopy: Chemical Shift Overview01:15

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The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
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Homonuclear correlation spectroscopy, or COSY, is a 2-dimensional NMR technique that provides information about coupled protons. Typically, the geminal and vicinal coupling are observed. For example, consider the COSY spectrum of ethyl acetate, where its 1D proton NMR spectrum is plotted along the vertical and horizontal axes with their corresponding chemical shift scale. Three spots on the diagonal corresponding to the three peaks in the 1D proton spectrum are called diagonal peaks. The COSY...
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2D NMR: Overview of Homonuclear Correlation Techniques

Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
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2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

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Inductive Effects on Chemical Shift: Overview

The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...