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Related Concept Videos

2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

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 axis.
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...
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

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...
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: 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.
2D NMR: Homonuclear Correlation Spectroscopy (COSY)01:06

2D NMR: Homonuclear Correlation Spectroscopy (COSY)

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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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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Theoretical NMR correlations based Structure Discussion.

Jochen Junker1

  • 1Fundaçã Oswaldo Cruz - CDTS, Rio de Janeiro - RJ, Brazil. junker@cdts.fiocruz.br.

Journal of Cheminformatics
|July 30, 2011
PubMed
Summary

This study introduces WEBCOCON, a tool using theoretical Nuclear Magnetic Resonance (NMR) correlation data to validate natural product structures. It helps confirm assignments by comparing predicted NMR data with experimental results, improving structural elucidation accuracy.

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Area of Science:

  • Organic Chemistry
  • Spectroscopy
  • Computational Chemistry

Background:

  • Nuclear Magnetic Resonance (NMR) spectroscopy, particularly 2D experiments like COSY, HSQC, and HMBC, is crucial for natural product constitutional assignment.
  • Structure elucidation complexity is often dictated by molecular type rather than size, with challenges arising from HMBC data or numerous heteroatoms, potentially leading to multiple valid structural solutions.
  • While structure elucidation software can identify alternative assignments, their use in validating proposed structures is infrequent.

Purpose of the Study:

  • To describe the application of theoretical NMR correlation data using WEBCOCON for validating proposed natural product structures.
  • To assess how well a suggested molecular structure is supported by experimental NMR correlation data.
  • To guide further experimental steps for confirming structural assignments.

Main Methods:

  • Utilizing theoretical NMR correlation data within the WEBCOCON software to evaluate proposed structures.
  • Comparing predicted NMR data against experimental data to assess the goodness-of-fit for each potential solution.
  • Performing an initial analysis of deviations in carbon chemical shifts between predicted and experimental values.

Main Results:

  • The study demonstrates the utility of WEBCOCON in evaluating structural assignments for three known compounds.
  • Analysis revealed that NMR correlation data alone, even with 13C chemical shift predictions, may not always be sufficient for definitive constitutional assignment.
  • The method provides a quantitative measure to assess the consistency of a proposed structure with NMR spectroscopic evidence.

Conclusions:

  • Theoretical NMR correlation data analysis, as implemented in WEBCOCON, is a valuable tool for validating proposed natural product structures.
  • This approach aids in identifying potential ambiguities and guiding further experimental investigations to ensure correct structural assignments.
  • Complementary data, beyond basic NMR correlations and chemical shift predictions, may be necessary for unambiguous structure elucidation in complex cases.