Structure verification through computer-assisted spectral assignment of NMR spectra

Bertrand Plainchont; Jean-Marc Nuzillard

doi:10.1002/mrc.3908

Structure verification through computer-assisted spectral assignment of NMR spectra

Magnetic Resonance in Chemistry ◽

10.1002/mrc.3908 ◽

2012 ◽

Vol 51 (1) ◽

pp. 54-59 ◽

Cited By ~ 16

Author(s):

Bertrand Plainchont ◽

Jean-Marc Nuzillard

Keyword(s):

Nmr Spectra ◽

Computer Assisted ◽

Spectral Assignment

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Computer-assisted structural analysis of organic compounds from 13C-NMR spectra.

BUNSEKI KAGAKU ◽

10.2116/bunsekikagaku.43.517 ◽

1994 ◽

Vol 43 (7) ◽

pp. 517-524

Author(s):

Keiji SAITO ◽

Yoshiaki ISHIDA ◽

Tokio OOSHIMA

Keyword(s):

Structural Analysis ◽

Organic Compounds ◽

13C Nmr ◽

Nmr Spectra ◽

Computer Assisted ◽

13C Nmr Spectra

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1,3-Dipolar Cycloadditions of N,a-Diphenylnitrone to the 4,5-Positions of 1H-Azepine and 1H-1,2-Diazepine Derivatives: Formation of endo- and exo-Type Cycloadducts and Computer-assisted Line Shape Simulation of the Nmr spectra of the Adducts

Heterocycles ◽

10.3987/com-90-5495 ◽

1991 ◽

Vol 32 (1) ◽

pp. 1 ◽

Cited By ~ 4

Author(s):

Katsuhiro Saito ◽

Akihiro Yoshino ◽

Kensuke Takahashi

Keyword(s):

Line Shape ◽

Nmr Spectra ◽

Computer Assisted ◽

Dipolar Cycloadditions

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Computer-assisted assignment of 2D1H NMR spectra of proteins: Basic algorithms and application to phoratoxin B

Journal of Biomolecular NMR ◽

10.1007/bf01874567 ◽

1991 ◽

Vol 1 (1) ◽

pp. 23-47 ◽

Cited By ~ 23

Author(s):

Gerard J. Kleywegt ◽

Rolf Boelens ◽

Michel Cox ◽

Miguel Llinás ◽

Robert Kaptein

Keyword(s):

Nmr Spectra ◽

Computer Assisted

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Computer-Assisted Assignment of Homonuclear 3D NMR Spectra of Proteins. Application to Pike Parvalbumin III

Journal of Magnetic Resonance Series B ◽

10.1006/jmrb.1993.1079 ◽

1993 ◽

Vol 102 (2) ◽

pp. 166-176 ◽

Cited By ~ 20

Author(s):

G.J. Kleywegt ◽

G.W. Vuister ◽

A. Padilla ◽

R.M.A. Knegtel ◽

R. Boelens ◽

...

Keyword(s):

Nmr Spectra ◽

3D Nmr ◽

Computer Assisted

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Computer-assisted structure elucidation of organic compounds III: Automatic fragment generation from13C-NMR spectra

Microchimica Acta ◽

10.1007/bf01207321 ◽

1986 ◽

Vol 89 (1-6) ◽

pp. 271-279 ◽

Cited By ~ 7

Author(s):

Wolfgang Robien

Keyword(s):

Organic Compounds ◽

Structure Elucidation ◽

Nmr Spectra ◽

Computer Assisted ◽

Computer Assisted Structure Elucidation

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A computer-assisted structure elucidation scheme based upon the pattern of assembly of peaks in carbon-13/ proton NMR spectra

Chemometrics and Intelligent Laboratory Systems ◽

10.1016/0169-7439(87)80056-4 ◽

1989 ◽

Vol 6 (2) ◽

pp. 143-155 ◽

Cited By ~ 1

Author(s):

Masao S. Hashimoto ◽

Yasuko Tanaka ◽

Hitoshi Sasabuchi ◽

Chutetsu F. Hattori

Keyword(s):

Structure Elucidation ◽

Nmr Spectra ◽

Proton Nmr ◽

Computer Assisted ◽

Computer Assisted Structure Elucidation

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ChemInform Abstract: COMPUTER-ASSISTED ASSIGNMENT OF CARBON-13 NMR SPECTRA

Chemischer Informationsdienst ◽

10.1002/chin.198326047 ◽

1983 ◽

Vol 14 (26) ◽

Author(s):

W. ROBIEN

Keyword(s):

Nmr Spectra ◽

Computer Assisted

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Qualitative analysis of carbon-13 NMR spectra by computer-assisted structure elucidation

Chemometrics and Intelligent Laboratory Systems ◽

10.1016/0169-7439(88)80100-x ◽

1988 ◽

Vol 4 (3) ◽

pp. 251-259 ◽

Cited By ~ 2

Author(s):

Masao S. Hashimoto ◽

Yasuko Tanaka ◽

Chutetsu F. Hattori

Keyword(s):

Qualitative Analysis ◽

Structure Elucidation ◽

Nmr Spectra ◽

Computer Assisted ◽

Computer Assisted Structure Elucidation

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Computer-assisted assignment of multidimensional NMR spectra of proteins: Application to 3D NOESY-HMQC and TOCSY-HMQC spectra

Journal of Biomolecular NMR ◽

10.1007/bf00178267 ◽

1993 ◽

Vol 3 (2) ◽

Cited By ~ 29

Author(s):

Reimond Bernstein ◽

Christian Cieslar ◽

Alfred Ross ◽

Hartmut Oschkinat ◽

Jens Freund ◽

...

Keyword(s):

Nmr Spectra ◽

Multidimensional Nmr ◽

Computer Assisted

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1H and13C NMR spectroscopic studies of half-esters from monohydrolysis of dialkyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylates

Spectroscopy An International Journal ◽

10.1155/2004/451925 ◽

2004 ◽

Vol 18 (3) ◽

pp. 469-483

Author(s):

Yoshikazu Hiraga ◽

Satomi Niwayama

Keyword(s):

Nmr Spectra ◽

Chemical Shifts ◽

2D Nmr ◽

Spectroscopic Studies ◽

Carboxyl Group ◽

1H And13c Nmr ◽

Nmr Chemical Shifts ◽

2D Nmr Spectra ◽

Spectral Assignment ◽

C Nmr

The structures of the half-esters from the monohydrolysis of (exo,exo)-, (endo,endo)-, and (endo,exo)-dialkyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylates were determined by1H and13C NMR as well as 2D NMR spectra, and the complete spectral assignment has been made. After conversion of one of the carboalkoxy groups to a carboxyl group, different tendencies were observed for the differences in1H and13C NMR chemical shifts between half-esters and the corresponding diesters.

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