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Updated: Jul 6, 2026

A Strategy for Sensitive, Large Scale Quantitative Metabolomics
14:18

A Strategy for Sensitive, Large Scale Quantitative Metabolomics

Published on: May 27, 2014

2-Deoxy-beta-D-erythro-pentofuranose:从量子化学计算中得出的基甲基组构成和替代剂对分子结构,环形状学和NMR自旋-自旋合常数的影响

F Cloran1, I Carmichael, A S Serianni

  • 1Department of Chemistry and Biochemistry, and the Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556, USA.

Journal of the American Chemical Society
|July 18, 2001
PubMed
概括

计算研究揭示了基甲基旋转如何影响2 - 脱氧 - D - рибофурано斯的结构和能量. 这些发现有助于通过分析NMR合来理解DNA和RNA结构.

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Introduction to Functional Groups


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The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as conformers.
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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...
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Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
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NMR Spectroscopy of Benzene Derivatives

Simple unsubstituted benzene has six aromatic protons, all chemically equivalent. Therefore, benzene exhibits only a singlet peak at δ 7.3 ppm in the 1H NMR spectrum. The observed shift is far downfield because the aromatic ring current strongly deshields the protons. Any substitution on the benzene ring makes the aromatic protons nonequivalent, and the protons split each other. The peak is, therefore, no longer a singlet and the splitting pattern and their associated coupling constants depend...
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