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相关概念视频

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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...
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
¹³C NMR: ¹H–¹³C Decoupling01:04

¹³C NMR: ¹H–¹³C Decoupling

The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
Other Nuclides: 31P, 19F, 15N NMR01:16

Other Nuclides: 31P, 19F, 15N NMR

Many organic, inorganic, and biological molecules contain spin-half nuclei such as nitrogen-15, fluorine-19, and phosphorus-31. As a result, NMR studies of these nuclei have found extensive applications in chemical and biological research.
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a high...

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相关实验视频

Updated: Jul 13, 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

Published on: September 17, 2017

固态NMR和量子化学研究13Calpha屏蔽张量大小和的方向:确定phi和psi扭转角度.

Sungsool Wi1, Haihong Sun, Eric Oldfield

  • 1Department of Chemistry, Iowa State University, Gilman Hall 0108, Ames, Iowa 50011, USA.

Journal of the American Chemical Society
|April 28, 2005
PubMed
概括

研究人员通过实验确定了类中的碳-13 (13C) 化学转移张量. 这种方法准确地预测了蛋白质的扭转角度,并有助于对有机化合物的结构进行阐明.

科学领域:

  • 固态核磁共振 (NMR) 光谱学 固态核磁共振 (NMR) 光谱学
  • 结构生物学 结构生物学
  • 计算化学的计算化学

背景情况:

  • 精确确定分子结构在生物学和化学中至关重要.
  • 固态NMR是研究分子结构的强大工具,特别是对于非晶体样本.
  • 了解化学转移张量器可以提供有关本地电子环境的详细信息.

研究的目的:

  • 在多晶中实验性地确定碳-13 (13C) α化学转移张量大小和方向.
  • 为了对这些张量器的实验数据进行量子化学计算的验证.
  • 建立一种方法来预测蛋白质扭曲角度,并使用NMR数据阐明有机化合物的结构.

主要方法:

  • 魔法角旋转 (MAS) NMR光谱法使用SUPER技术来重新合化学转移异性质 (CSA).
  • 使用 (13)C-(14) N二极合来提取 (13)C(alpha) 化学转移张量的大小和方向.
  • 实验张量数据与量子化学预测的比较.

主要成果:

  • 测定了对中的Ala,Leu,Val,Phe和Met的实验性 (13C(alpha) 化学转移张量大小和方向.
  • 实验结果与量子化学计算有很好的一致性.

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High-Pressure NMR Experiments for Detecting Protein Low-Lying Conformational States
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Last Updated: Jul 13, 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

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the &#181;s-ms Timescale
08:09

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

Published on: April 19, 2021

High-Pressure NMR Experiments for Detecting Protein Low-Lying Conformational States
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High-Pressure NMR Experiments for Detecting Protein Low-Lying Conformational States

Published on: June 29, 2021

  • 阿拉和瓦尔的预测扭转角 (phi,psi,chi) 在晶体学值的5.8度之内.
  • 结论:

    • 这项研究提供了一种可靠的方法,可以通过实验来确定 (13) C ((alpha) 化学转移张量.
    • 这种方法使得使用标记的化合物能够准确地预测蛋白质中的扭转角度.
    • 这些发现有助于通过自然丰富的非晶体有机化合物的结构阐明 (13)C NMR.