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A general method for extracting individual coupling constants from crowded 1H NMR spectra

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Abstract
Couplings between protons, whether scalar or dipolar, provide a wealth of structural information. Unfortunately, the high number of 1H-1H couplings gives rise to complex multiplets and severe overlap in crowded spectra, greatly complicating their measurement. Many different methods exist for disentangling couplings, but none approaches optimum resolution. Here, we present a general new 2D J-resolved method, PSYCHEDELIC, in which all homonuclear couplings are suppressed in F2, and only the couplings to chosen spins appear, as simple doublets, in F1. This approaches the theoretical limit for resolving 1H-1H couplings, with close to natural linewidths and with only chemical shifts in F2. With the same high sensitivity and spectral purity as the parent PSYCHE pure shift experiment, PSYCHEDELIC offers a robust method for chemists seeking to exploit couplings for structural, conformational, or stereochemical analyses.
Keywords
NMR spectroscopy, structure elucidation, conformation analysis, 1H-1H couplings, configuration determination

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Chicago
Sinnaeve, Davy, Mohammadali Foroozandeh, Mathias Nilsson, and Gareth A Morris. 2016. “A General Method for Extracting Individual Coupling Constants from Crowded 1H NMR Spectra.” Angewandte Chemie-international Edition 55 (3): 1090–1093.
APA
Sinnaeve, D., Foroozandeh, M., Nilsson, M., & Morris, G. A. (2016). A general method for extracting individual coupling constants from crowded 1H NMR spectra. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 55(3), 1090–1093.
Vancouver
1.
Sinnaeve D, Foroozandeh M, Nilsson M, Morris GA. A general method for extracting individual coupling constants from crowded 1H NMR spectra. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2016;55(3):1090–3.
MLA
Sinnaeve, Davy et al. “A General Method for Extracting Individual Coupling Constants from Crowded 1H NMR Spectra.” ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 55.3 (2016): 1090–1093. Print.
@article{7050786,
  abstract     = {Couplings between protons, whether scalar or dipolar, provide a wealth of structural information. Unfortunately, the high number of 1H-1H couplings gives rise to complex multiplets and severe overlap in crowded spectra, greatly complicating their measurement. Many different methods exist for disentangling couplings, but none approaches optimum resolution. Here, we present a general new 2D J-resolved method, PSYCHEDELIC, in which all homonuclear couplings are suppressed in F2, and only the couplings to chosen spins appear, as simple doublets, in F1. This approaches the theoretical limit for resolving 1H-1H couplings, with close to natural linewidths and with only chemical shifts in F2. With the same high sensitivity and spectral purity as the parent PSYCHE pure shift experiment, PSYCHEDELIC offers a robust method for chemists seeking to exploit couplings for structural, conformational, or stereochemical analyses.},
  author       = {Sinnaeve, Davy and Foroozandeh, Mohammadali and Nilsson, Mathias and Morris, Gareth A},
  issn         = {1433-7851},
  journal      = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  keywords     = {NMR spectroscopy,structure elucidation,conformation analysis,1H-1H couplings,configuration determination},
  language     = {eng},
  number       = {3},
  pages        = {1090--1093},
  title        = {A general method for extracting individual coupling constants from crowded 1H NMR spectra},
  url          = {http://dx.doi.org/10.1002/anie.201508691},
  volume       = {55},
  year         = {2016},
}

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