An evaluation of least-squares fits to COSY spectra as a means of estimating proton?proton coupling constants. I. Simulated test problems

1994 ◽  
Vol 4 (6) ◽  
pp. 807-826 ◽  
Author(s):  
Ju-Xing Yang ◽  
Timothy F. Havel
Keyword(s):  
Least Squares ◽  
Coupling Constants ◽  
Test Problems ◽  
Proton Proton ◽  
Proton Coupling ◽  
Simulated Test ◽  
Cosy Spectra

An evaluation of least-squares fits to COSY spectra as a means of estimating proton?proton coupling constants II. Applications to polypeptides

1994 ◽  
Vol 4 (6) ◽  
pp. 827-844 ◽  
Author(s):  
Ju-Xing Yang ◽  
Andrzej Krezel ◽  
Peter Schmieder ◽  
Gerhard Wagner ◽  
Timothy F. Havel
Keyword(s):  
Least Squares ◽  
Coupling Constants ◽  
Proton Proton ◽  
Proton Coupling ◽  
Cosy Spectra

21,22-Disubstituted 18α,19βH-Ursane Derivatives with Oxabicyclooctane System in Ring E

1993 ◽  
Vol 58 (1) ◽  
pp. 173-190 ◽  
Author(s):  
Eva Klinotová ◽  
Jiří Klinot ◽  
Václav Křeček ◽  
Miloš Buděšínský ◽  
Bohumil Máca
Keyword(s):  
Spectral Data ◽  
Spin Systems ◽  
Coupling Constants ◽  
Complete Analysis ◽  
Nmr Spectrum ◽  
Proton Proton ◽  
H Nmr ◽  
Proton Coupling ◽  
C Nmr

Reaction of 3β-acetoxy-21,22-dioxo-18α,19βH-ursan-28,20β-olide (IIIa) and 20β,28-epoxy-21,22-dioxo-19α,19βH-ursan-3β-yl acetate (IIIb) with diazomethane afforded derivatives XII-XIV with spiroepoxide group in position 21 or 22, which were further converted into hydroxy derivatives XV and XVII. Ethylene ketals VIII-X were also prepared. In connection with the determination of position and configuration of the functional groups at C(21) and C(22), the 1H and 13C NMR spectral data of the prepared compounds are discussed. Complete analysis of two four-spin systems in the 1H NMR spectrum of bisethylenedioxy derivative Xb led to the proton-proton coupling constants from which the structure with two 1,4-dioxane rings condensed with ring E, and their conformation, was derived.

Proton magnetic resonance study of the conformation of the pyrrolidine ring in some proline-thiohydantoins

1988 ◽  
Vol 53 (11) ◽  
pp. 2503-2510 ◽  
Author(s):  
Jef J. M. Sleeckx ◽  
Marc J. O. Anteunis ◽  
Frans A. M. Borremans
Keyword(s):  
Present Model ◽  
Coupling Constants ◽  
Proton Proton ◽  
Proton Coupling ◽  
Proton Magnetic Resonance Study ◽  
Vicinal Proton ◽  
Different Temperatures ◽  
Experimental Justification ◽  
State Assumption ◽  
Methyl Phenyl

The conformational behaviour of a series of N-substituted thiohydantoins of proline was studied by proton NMR. The pseudorotational parameters of the proline moiety were calculated from the ten vicinal proton-proton coupling constants assuming a two state equilibrium (N ⇋ S). The effect of the different substituents (methyl, phenyl, para-nitrophenyl) at the thiohydantoin nitrogen on the conformation of the pyrrolidine rings is discussed. The spectra of proline-N-methylthiohydantoin were recorded at different temperatures in octadeuterotoluene solution. The conformational analysis of these spectra showed that the ratio of the populations of the N and S forms changes considerably with temperature, while the conformational identity of both the N and S forms remains strictly preserved. These facts provide an additional experimental justification of the two-state assumption, at least so for the present model compounds.

Vicinal proton—proton coupling constants. Basis set dependence in SCF ab initio calculations

1993 ◽  
Vol 206 (1-4) ◽  
pp. 253-259 ◽  
Author(s):  
Jesús San-Fabián ◽  
Joaquín Guilleme ◽  
Ernesto Díez ◽  
Paolo Lazzeretti ◽  
Massimo Malagoli ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Coupling Constants ◽  
Basis Set ◽  
Proton Proton ◽  
Proton Coupling ◽  
Vicinal Proton

Vicinal proton–proton coupling constants: MCSCF ab initio calculations of ethane

1999 ◽  
Vol 314 (1-2) ◽  
pp. 168-175 ◽  
Author(s):  
J. Guilleme ◽  
J. San Fabián ◽  
J. Casanueva ◽  
E. Dı́ez
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Coupling Constants ◽  
Proton Proton ◽  
Proton Coupling ◽  
Vicinal Proton

Vicinal proton-proton coupling constants

1994 ◽  
Vol 82 (5) ◽  
pp. 913-928 ◽  
Author(s):  
Jesús San-Fabián ◽  
Joaquín Guilleme ◽  
Ernesto Díez ◽  
Paolo Lazzeretti ◽  
Massimo Malagoli ◽  
...  
Keyword(s):  
Coupling Constants ◽  
Proton Proton ◽  
Proton Coupling ◽  
Vicinal Proton
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