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Updated: Jan 14, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

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为了自动验证化学结构:H NMR和IR光谱的强大组合

J Benji Rowlands1, Lina Jonsson2, Jonathan M Goodman1

  • 1Centre for Molecular Informatics, Yusuf Hamied Department of Chemistry, University of Cambridge Cambridge CB2 1EW UK.

Chemical science
|October 20, 2025
PubMed
概括

使用红外 (IR) 和核磁共振 (NMR) 光谱的自动结构验证显著改善了异构体的识别. 结合IR和NMR数据可以减少未溶解的同位素对,从而增强化学结构的确认.

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2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
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