Deconvolution of complex NMR spectra in small molecules by multi frequency homonuclear decoupling (MDEC)

Ana Paula D M Espindola, Ronald Crouch, John R. DeBergh, Joseph M. Ready, John B. MacMillan

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

(Graph Presented) A new technique to deconvolute complex 1H NMR spectra of small molecules has been developed that utilizes shape selective pulses to simultaneously decouple multiple protons. A limitation in the assignment of the relative configuration of small molecules is the ability to accurately obtain coupling constants. Other methods such as the E.COSY and the 2D J-resolved are available to obtain complicated coupling constants; the multiple homonuclear decoupling method (MDEC) described is a rapid and simple technique. Three examples of increasing spectral complexity, menthol, cholesteryl acetate and a C16 fatty acid, demonstrate the utility of the technique. Increasing the experimental utility, the single pulse MDEC experiment can be incorporated in other 1D experiments, such as a 1D-TOCSY to solve specific problems.

Original languageEnglish (US)
Pages (from-to)15994-15995
Number of pages2
JournalJournal of the American Chemical Society
Volume131
Issue number44
DOIs
StatePublished - 2009

Fingerprint

Deconvolution
Nuclear magnetic resonance
Menthol
Molecules
Fatty acids
Protons
Fatty Acids
Experiments
cholesterol acetate
Proton Magnetic Resonance Spectroscopy

ASJC Scopus subject areas

  • Chemistry(all)
  • Catalysis
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Deconvolution of complex NMR spectra in small molecules by multi frequency homonuclear decoupling (MDEC). / Espindola, Ana Paula D M; Crouch, Ronald; DeBergh, John R.; Ready, Joseph M.; MacMillan, John B.

In: Journal of the American Chemical Society, Vol. 131, No. 44, 2009, p. 15994-15995.

Research output: Contribution to journalArticle

@article{8aa599375eb142c8b002d7448e073b82,
title = "Deconvolution of complex NMR spectra in small molecules by multi frequency homonuclear decoupling (MDEC)",
abstract = "(Graph Presented) A new technique to deconvolute complex 1H NMR spectra of small molecules has been developed that utilizes shape selective pulses to simultaneously decouple multiple protons. A limitation in the assignment of the relative configuration of small molecules is the ability to accurately obtain coupling constants. Other methods such as the E.COSY and the 2D J-resolved are available to obtain complicated coupling constants; the multiple homonuclear decoupling method (MDEC) described is a rapid and simple technique. Three examples of increasing spectral complexity, menthol, cholesteryl acetate and a C16 fatty acid, demonstrate the utility of the technique. Increasing the experimental utility, the single pulse MDEC experiment can be incorporated in other 1D experiments, such as a 1D-TOCSY to solve specific problems.",
author = "Espindola, {Ana Paula D M} and Ronald Crouch and DeBergh, {John R.} and Ready, {Joseph M.} and MacMillan, {John B.}",
year = "2009",
doi = "10.1021/ja907110e",
language = "English (US)",
volume = "131",
pages = "15994--15995",
journal = "Journal of the American Chemical Society",
issn = "0002-7863",
publisher = "American Chemical Society",
number = "44",

}

TY - JOUR

T1 - Deconvolution of complex NMR spectra in small molecules by multi frequency homonuclear decoupling (MDEC)

AU - Espindola, Ana Paula D M

AU - Crouch, Ronald

AU - DeBergh, John R.

AU - Ready, Joseph M.

AU - MacMillan, John B.

PY - 2009

Y1 - 2009

N2 - (Graph Presented) A new technique to deconvolute complex 1H NMR spectra of small molecules has been developed that utilizes shape selective pulses to simultaneously decouple multiple protons. A limitation in the assignment of the relative configuration of small molecules is the ability to accurately obtain coupling constants. Other methods such as the E.COSY and the 2D J-resolved are available to obtain complicated coupling constants; the multiple homonuclear decoupling method (MDEC) described is a rapid and simple technique. Three examples of increasing spectral complexity, menthol, cholesteryl acetate and a C16 fatty acid, demonstrate the utility of the technique. Increasing the experimental utility, the single pulse MDEC experiment can be incorporated in other 1D experiments, such as a 1D-TOCSY to solve specific problems.

AB - (Graph Presented) A new technique to deconvolute complex 1H NMR spectra of small molecules has been developed that utilizes shape selective pulses to simultaneously decouple multiple protons. A limitation in the assignment of the relative configuration of small molecules is the ability to accurately obtain coupling constants. Other methods such as the E.COSY and the 2D J-resolved are available to obtain complicated coupling constants; the multiple homonuclear decoupling method (MDEC) described is a rapid and simple technique. Three examples of increasing spectral complexity, menthol, cholesteryl acetate and a C16 fatty acid, demonstrate the utility of the technique. Increasing the experimental utility, the single pulse MDEC experiment can be incorporated in other 1D experiments, such as a 1D-TOCSY to solve specific problems.

UR - http://www.scopus.com/inward/record.url?scp=70450184415&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=70450184415&partnerID=8YFLogxK

U2 - 10.1021/ja907110e

DO - 10.1021/ja907110e

M3 - Article

C2 - 19845379

AN - SCOPUS:70450184415

VL - 131

SP - 15994

EP - 15995

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 44

ER -