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¹³C NMR: ¹H–¹³C Decoupling

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...

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

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.

Applications Of NMR In Biology

Applications Of NMR In Biology

Nuclear magnetic resonance (NMR) spectroscopy is a very valuable analytical technique for researchers. It has been used for more than 50 years as an analytical tool. F. Bloch and E. Purcell formulated NMR in 1946 and won the 1952 Nobel Prize in Physics for their work. Biological macromolecules such as proteins, nucleic acids, lipids, and organic molecules including pharmaceutical compounds, can be studied using this versatile tool that exploits the magnetic properties of certain nuclei.

¹H NMR: Pople Notation

¹H NMR: Pople Notation

The Pople nomenclature system classifies spin systems based on the difference between their chemical shifts. Coupled spins are denoted by capital letters with subscripts indicating the number of equivalent nuclei. When the coupled nuclei have well-separated chemical shifts, they are assigned letters that are far apart in the alphabet, such as A and X. When the difference in chemical shifts is small, coupled nuclei are named using adjacent letters of the alphabet (AB, MN, or XY).
A proton...

NMR Spectrometers: Overview

NMR Spectrometers: Overview

NMR spectrometers consist of a strong magnet, a radiofrequency transmitter, and a detector attached to a computer console for recording spectra of samples containing NMR-active nuclei. In first-generation NMR instruments called continuous-wave spectrometers, the resonance frequencies of the nuclei are determined by frequency-sweep or field-sweep methods. The magnetic field strength is fixed and the rf signal is swept in the former, while the radiofrequency signal is fixed and the magnetic field...

¹H NMR: Complex Splitting

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...

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Related Experiment Video

Updated: Feb 11, 2026

In Silico Clinical Trials for Cardiovascular Disease

In Silico Clinical Trials for Cardiovascular Disease

Published on: May 27, 2022

NMR and in silico screening.

Simon Rüdisser¹, Wolfgang Jahnke

¹Novartis Pharma AG, 4002, Switzerland. Simon.Ruedisser@pharma.novartis.com

Combinatorial Chemistry & High Throughput Screening

|December 10, 2002

Summary

This summary is machine-generated.

Nuclear Magnetic Resonance (NMR)-based screening and in silico screening are complementary. NMR validates in silico hits and guides further virtual screening, enhancing drug discovery efficiency.

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Area of Science:

Biochemistry
Computational Chemistry
Drug Discovery

Background:

In silico screening methods offer broad coverage but require experimental validation.
Nuclear Magnetic Resonance (NMR)-based screening provides rapid, reliable hit validation.
Both techniques have limitations when used in isolation.

Purpose of the Study:

To explore the synergistic relationship between NMR-based and in silico screening.
To highlight how NMR data can refine and direct virtual screening efforts.
To present applications showcasing the combined power of these technologies.

Main Methods:

Overview of established NMR screening techniques.
Review of current in silico screening methodologies.
Discussion of the limitations inherent in each approach.

Main Results:

NMR screening effectively validates hits identified through in silico methods.
Ligand-binding data from NMR screens can focus subsequent virtual screening.
Combined approaches demonstrate enhanced efficiency in hit identification.

Conclusions:

Integrating NMR-based and in silico screening offers a powerful, synergistic approach.
This combined strategy improves the accuracy and efficiency of drug discovery.
Future applications will benefit from the complementary strengths of both screening types.