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Related Concept Videos

2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

754
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...
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2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

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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...
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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: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.5K
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...
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2D NMR: Homonuclear Correlation Spectroscopy (COSY)01:06

2D NMR: Homonuclear Correlation Spectroscopy (COSY)

1.9K
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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Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

1.5K
The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
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Biochemometric 2D NMR-Based Heterocovariance Analysis: A Targeted Approach for Identifying Bioactive Compounds in

Sigrid Adelsberger1,2, Alexander F Perhal1, Lorenza Bertaina1,2

  • 1Division of Pharmacognosy, Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.

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This study introduces a new 2D NMR heterocovariance analysis (HetCA) workflow to efficiently identify bioactive compounds in complex natural extracts. This method accelerates the discovery of compounds modulating RORγ and TGR5 receptors.

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Area of Science:

  • Natural product chemistry
  • Biochemistry
  • Spectroscopy

Background:

  • Biochemometric approaches integrating bioactivity and spectral data can streamline bioactive compound discovery.
  • Complex natural extracts and similar analogs pose challenges, making isolation time-consuming and resource-intensive.

Purpose of the Study:

  • To develop and validate a 2D nuclear magnetic resonance (NMR)-based heterocovariance analysis (HetCA) workflow.
  • To identify chemical features correlating with bioactivity in complex mixtures.
  • To enable targeted isolation of bioactive compounds modulating RORγ and TGR5.

Main Methods:

  • Established a 2D NMR-based HetCA workflow.
  • Used artificially mixed pentacyclic triterpenes for proof-of-concept validation.
  • Screened samples for modulatory activities of retinoic acid receptor-related orphan receptor gamma (RORγ) and G protein-coupled bile acid receptor (TGR5).
  • Applied the workflow to a triterpene-rich *Eriobotrya japonica* leaf extract.

Main Results:

  • Successfully validated the 2D NMR HetCA workflow using artificial mixtures.
  • Identified bioactive constituents from *E. japonica* extract that modulate RORγ and/or TGR5.
  • Demonstrated targeted and accurate identification of active compounds in a complex natural matrix.

Conclusions:

  • The developed biochemometric 2D NMR HetCA approach is effective for identifying bioactive constituents in complex natural products.
  • This workflow significantly enhances the efficiency of targeted isolation strategies for drug discovery.