Simplification of Spectra for the Determination of Coupling Constants from Homonuclear Correlated 2D NMR Spectra

1985 ◽  
Vol 24 (8) ◽  
pp. 690-692 ◽  
Author(s):  
Horst Kessler ◽  
Hartmut Oschkinat
Keyword(s):  
Nmr Spectra ◽  
2D Nmr ◽  
Coupling Constants ◽  
2D Nmr Spectra

NMR-spektroskopische Untersuchung des Problems der Valenzisomerie zwischen 1,2-Dithiin und (Z)-But-2-en-1,4-dithion / NMR Spectroscopic Investigation Concerning the Problem of Valence Isomerism between 1,2-Dithiine and (Z)-But-2-ene-1,4-dithione

1988 ◽  
Vol 43 (5) ◽  
pp. 605-610 ◽  
Author(s):  
Reiner Radeglia ◽  
Helmut Poleschner ◽  
Werner Schroth
Keyword(s):  
Nmr Spectra ◽  
Chemical Shifts ◽  
2D Nmr ◽  
Ring Structure ◽  
Coupling Constants ◽  
Nmr Parameters ◽  
Spectrum Simulation ◽  
2D Nmr Spectra ◽  
Transoid Conformation ◽  
C Nmr

3,6-Diaryl-1,2-dithiines and their precursors, (Z,Z)-1,4-bis(organylthio)-buta-1,3-dienes, are investigated by 1H and 13C NMR spectroscopy. The chemical shifts and coupling constants, which are relevant to the investigated problem, are determined and assigned, respectively, by different techniques (shift increments, spectrum simulation, heteronuclear 2D J-resolved and heteronuclear shift correlated 2D NMR spectra, anomalous off-resonance splittings and selective decoupling experiments). The NMR parameters are discussed in relation to the molecular structure. The 13C shift values prove the ring structure of 1,2-dithiines and exclude existence of the valence isomer (Z)-but-2-ene-1,4-dithione (absence of thiocarbonyl resonances). The vicinal 1H,1H coupling constants of the C4 unit of the investigated compounds verify (1) the (Z,Z) configuration of the organylthio groups in 1,4 position of butadiene, (2) the s-transoid conformation of acyclic butadienes and (3) the forced s-cis structure in the cyclic 1,2-dithiines.

scholarly journals Accurate measurements of long-range heteronuclear coupling constants from homonuclear 2D NMR spectra of isotope-enriched proteins

1989 ◽  
Vol 82 (1) ◽  
pp. 198-204 ◽  
Author(s):  
Gaetano T Montelione ◽  
Marjorie E Winkler ◽  
Peter Rauenbuehler ◽  
Gerhard Wagner
Keyword(s):  
Long Range ◽  
Nmr Spectra ◽  
2D Nmr ◽  
Coupling Constants ◽  
2D Nmr Spectra ◽  
Heteronuclear Coupling

Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra

Tetrahedron ◽  
2005 ◽  
Vol 61 (42) ◽  
pp. 9980-9989 ◽  
Author(s):  
Yegor D. Smurnyy ◽  
Michail E. Elyashberg ◽  
Kirill A. Blinov ◽  
Brent A. Lefebvre ◽  
Gary E. Martin ◽  
...  
Keyword(s):  
Nmr Spectra ◽  
Organic Molecules ◽  
3D Models ◽  
2D Nmr ◽  
Relative Stereochemistry ◽  
Computer Aided ◽  
2D Nmr Spectra ◽  
Complex Organic

E-Homolupane Derivatives Substituted in Position 17 and 22a. 1H NMR, 13C NMR and IR Spectra

1995 ◽  
Vol 60 (4) ◽  
pp. 619-635 ◽  
Author(s):  
Václav Křeček ◽  
Stanislav Hilgard ◽  
Miloš Buděšínský ◽  
Alois Vystrčil
Keyword(s):  
Nmr Spectra ◽  
2D Nmr ◽  
Coupling Constants ◽  
Side Chain ◽  
Oxidation Reactions ◽  
H Nmr ◽  
Complete Assignment ◽  
Nmr Techniques ◽  
Intramolecular Association ◽  
C Nmr

A series of derivatives with various oxygen functionalities in positions 17,22a or 19,20 was prepared from diene I and olefin XVI by addition and oxidation reactions. The structure of the obtained compounds was confirmed by 1H NMR, 13C NMR and IR spectroscopy. The kind of intramolecular association of the 17α-hydroxy group was studied in connection with modification of the side chain and substitution in position 22a. Complete assignment of the hydrogen signals and most of the coupling constants was accomplished using a combination of 1D and 2D NMR techniques. The 1H and 13C NMR spectra are discussed.

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