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相关概念视频

NMR Spectroscopy of Aromatic Compounds01:14

NMR Spectroscopy of Aromatic Compounds

6.1K
Aromatic compounds can be identified or analyzed using proton NMR and carbon‐13 NMR. Typically, aromatic hydrogens or hydrogens directly bonded to the aromatic rings are strongly deshielded by the aromatic ring current. Therefore, they absorb in the range of 6.5–8.0 ppm in proton NMR spectra. For instance, aromatic hydrogens directly bonded to the benzene ring absorb at 7.3 ppm. However, aromatic hydrogens of larger rings absorb farther upfield or downfield than the ideal range.
6.1K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.8K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.8K
2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

722
Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
722
2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

592
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.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
592
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

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

1.4K
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...
1.4K
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

1.2K
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
1.2K

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相关实验视频

Updated: Jan 8, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

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使用NMR分子网络的结构特征.

Cailum M K Stienstra1,2, Jaegun Song1, David Healey1

  • 1Enveda Therapeutics, Inc., Boulder, CO, USA.

Communications chemistry
|December 17, 2025
PubMed
概括
此摘要是机器生成的。

我们开发了NMR分子网络,用于分析异核单量子相干 (HSQC) 光谱,改进化合物识别和注释,用于发现天然产品.

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The Identification of Sea Lamprey Pheromones Using Bioassay-Guided Fractionation
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The Identification of Sea Lamprey Pheromones Using Bioassay-Guided Fractionation

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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

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相关实验视频

Last Updated: Jan 8, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

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The Identification of Sea Lamprey Pheromones Using Bioassay-Guided Fractionation
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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科学领域:

  • 分析化学 分析化学
  • 结构生物学 结构生物学
  • 自然产品化学 自然产品化学

背景情况:

  • 核磁共振 (NMR) 对于结构确定至关重要,但与质谱相比,它缺乏自动化工作流.
  • 异质核单量子连贯性 (HSQC) 是一个关键的2D-NMR实验,用于结构阐明.

研究的目的:

  • 为HSQC光谱引入和建立NMR分子网络.
  • 为NMR数据适应MS2网络 (传导性,脱复制性,注释传播) 的原则.
  • 在自然产品发现中创建一个可扩展的高吞吐量注释框架.

主要方法:

  • 为HSQC峰值匹配开发了一种修改后的匈牙利距离度量.
  • 应用NMR分子网络到HSQC光谱以进行注释传播和化合物脱复制.
  • 集成图形拓指标用于算法分子网络,以完善排名和减少错误阳性.

主要成果:

  • 修改后的指标在光谱查找中实现了~70-80%的结构相似性恢复.
  • 核磁共振分子网络加速和改进了使用实验性天然产品光谱识别未知的化合物.
  • 算法分子网络提高了排名效率,减少了假阳性.

结论:

  • 建立了使用HSQC光谱的NMR分子网络的第一个可通用框架.
  • 证明了NMR分子网络在加速天然产品发现和药物开发方面的实用性.
  • 提供了一个可扩展的解决方案,用于复杂化学混合物的高通量注释.