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Related Concept Videos

Nuclear Overhauser Enhancement (NOE)01:06

Nuclear Overhauser Enhancement (NOE)

Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...
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...
2D NMR: Overview of Homonuclear Correlation Techniques01:16

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.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
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: Complex Splitting01:13

¹H NMR: Complex Splitting

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 first.

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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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Accuracy in determining interproton distances using Nuclear Overhauser Effect data from a flexible molecule.

Catharine R Jones1, Craig P Butts, Jeremy N Harvey

  • 1Department of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, United Kingdom.

Beilstein Journal of Organic Chemistry
|March 31, 2011
PubMed
Summary

Nuclear Overhauser Effect (NOE) measurements alone accurately determine interproton distances in flexible molecules. This reduces the need for additional restraints in dynamic analyses, simplifying conformational studies.

Keywords:
NMR spectroscopyNOEconformationinternuclear distances

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Area of Science:

  • Structural Biology
  • Computational Chemistry
  • Organic Chemistry

Background:

  • Accurate determination of interproton distances is crucial for understanding the conformational dynamics of flexible small molecules.
  • Nuclear Overhauser Effect (NOE) derived restraints are often assumed to be semi-quantitative, necessitating extensive data and complex analyses, including scalar coupling constants.
  • The common perception is that flexible molecules require numerous constraints for reliable dynamical analysis.

Purpose of the Study:

  • To investigate the accuracy of NOE-derived interproton distances for flexible molecules.
  • To assess the utility of NOE measurements alone for determining conformational detail and relative populations.
  • To challenge the assumption that extensive restraints are always required for flexible molecule dynamics.

Main Methods:

  • Utilized the model compound 4-propylaniline for investigation.
  • Focused on Nuclear Overhauser Effect (NOE) measurements.
  • Analyzed NOE data to derive interproton distances and conformational information.

Main Results:

  • Demonstrated that NOE measurements alone are sufficiently accurate for determining interproton distances in flexible molecules.
  • Achieved accuracy within a few percent of ensemble-averaged values for interproton distances.
  • Showcased the ability to establish conformational detail using only NOE data.

Conclusions:

  • Contrary to common perception, NOE measurements provide high accuracy for interproton distances in flexible systems.
  • NOE data alone can effectively establish conformational detail and reduce the need for additional restraints like scalar coupling constants.
  • This simplifies and enhances the dynamic analysis of multi-conformer, flexible small molecules.