Computational NMR Methods in the Stereochemical Analysis of Organic Compounds: Are Proton or Carbon NMR Chemical Shift Data More Discriminating?

European Journal of Organic Chemistry ◽

10.1002/ejoc.201403569 ◽

2015 ◽

Vol 2015 (6) ◽

pp. 1320-1324 ◽

Author(s):

Maria Giovanna Chini ◽

Raffaele Riccio ◽

Giuseppe Bifulco

Keyword(s):

Chemical Shift ◽

Organic Compounds ◽

Nmr Chemical Shift ◽

Stereochemical Analysis ◽

Chemical Shift Data ◽

Nmr Methods ◽

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Analysis of Seven-Membered Lactones by Computational NMR Methods: Proton NMR Chemical Shift Data are More Discriminating than Carbon

The Journal of Organic Chemistry ◽

10.1021/jo402627s ◽

2014 ◽

Vol 79 (2) ◽

pp. 752-758 ◽

Author(s):

Daniel J. Marell ◽

Susanna J. Emond ◽

Aman Kulshrestha ◽

Thomas R. Hoye

Keyword(s):

Chemical Shift ◽

Nmr Chemical Shift ◽

Chemical Shift Data ◽

Nmr Methods ◽

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Faculty Opinions recommendation of Consistent blind protein structure generation from NMR chemical shift data.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1103520.560739 ◽

2008 ◽

Author(s):

Gottfried Otting

Keyword(s):

Protein Structure ◽

Chemical Shift ◽

Nmr Chemical Shift ◽

Structure Generation ◽

Chemical Shift Data ◽

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Independent determination of association constant and shift of the pure complex from NMR chemical shift data by a graphical method

Journal of Magnetic Resonance (1969) ◽

10.1016/0022-2364(83)90016-1 ◽

1983 ◽

Vol 51 (2) ◽

pp. 318-322 ◽

Author(s):

B.K Seal ◽

A.K Mukherjee ◽

D.C Mukherjee ◽

P.G Farrell ◽

J.V Westwood

Keyword(s):

Chemical Shift ◽

Association Constant ◽

Graphical Method ◽

Nmr Chemical Shift ◽

Independent Determination ◽

Chemical Shift Data ◽

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Conversion of site-specific deuterated closo-1,2- and 1,7-C2B10H12 to deuterated nido-7,8- and 7,9-[C2B9H12]− ions, respectively; mechanistic inferences. Comparisons of GIAO-NMR generated [C2B9H12]− chemical shifts with experimental values, and consideration of two principal isomers of the 7,8-[C2B9H12]− ion by comparison of geometry optimization data, NMR chemical shift data, and NMR coupling data to respective experimental data

Inorganica Chimica Acta ◽

10.1016/s0020-1693(99)00054-7 ◽

1999 ◽

Vol 289 (1-2) ◽

pp. 11-19 ◽

Author(s):

Hans Lee ◽

Thomas Onak ◽

Jojo Jaballas ◽

Uyen Tran ◽

Thien U Truong ◽

...

Keyword(s):

Experimental Data ◽

Chemical Shift ◽

Chemical Shifts ◽

Geometry Optimization ◽

Nmr Chemical Shift ◽

Site Specific ◽

Chemical Shift Data ◽

Experimental Values ◽

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Hydrogen-bonded structure of water in crosslinked polymer gel as studied by 1H NMR chemical shift data

Journal of Molecular Structure ◽

10.1016/0022-2860(93)80238-q ◽

1993 ◽

Vol 301 ◽

pp. 125-128 ◽

Author(s):

H. Yasunaga ◽

I. Ando

Keyword(s):

Chemical Shift ◽

1H Nmr ◽

Polymer Gel ◽

Nmr Chemical Shift ◽

Structure Of Water ◽

Crosslinked Polymer ◽

Chemical Shift Data ◽

1H Nmr Chemical Shift ◽

Hydrogen Bonded

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Faculty Opinions recommendation of Consistent blind protein structure generation from NMR chemical shift data.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1103520.576087 ◽

2008 ◽

Author(s):

Dorothee Kern

Keyword(s):

Protein Structure ◽

Chemical Shift ◽

Nmr Chemical Shift ◽

Structure Generation ◽

Chemical Shift Data ◽

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Spectral assignments and anisotropy data of cellulose I α : 13 C-NMR chemical shift data of cellulose I α determined by INADEQUATE and RAI techniques applied to uniformly 13 C-labeled bacterial celluloses of different Gluconacetobacter xylinus strains

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2311 ◽

2008 ◽

Vol 46 (11) ◽

pp. 1030-1036 ◽

Author(s):

Stephanie Hesse-Ertelt ◽

Raiker Witter ◽

Anne S. Ulrich ◽

Tetsuo Kondo ◽

Thomas Heinze

Keyword(s):

Chemical Shift ◽

Gluconacetobacter Xylinus ◽

Cellulose I ◽

Nmr Chemical Shift ◽

Chemical Shift Data ◽

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Analysis of isotropic chemical shift data from high-resolution solid-state NMR studies of hydrogen-bonded organic compounds

Journal of Molecular Structure ◽

10.1016/0022-2860(90)80138-a ◽

1990 ◽

Vol 237 ◽

pp. 165-185 ◽

Author(s):

Margaret C. Etter ◽

Susan M. Reutzel ◽

Gail M. Vojta

Keyword(s):

Solid State ◽

High Resolution ◽

Chemical Shift ◽

Organic Compounds ◽

Solid State Nmr ◽

Isotropic Chemical Shift ◽

Nmr Studies ◽

Chemical Shift Data ◽

Hydrogen Bonded

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Probability-based protein secondary structure identification using combined NMR chemical-shift data

Protein Science ◽

10.1110/ps.3180102 ◽

2002 ◽

Vol 11 (4) ◽

pp. 852-861 ◽

Author(s):

Y. Wang

Keyword(s):

Chemical Shift ◽

Secondary Structure ◽

Protein Secondary Structure ◽

Structure Identification ◽

Nmr Chemical Shift ◽

Chemical Shift Data ◽

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The revised NMR chemical shift data of carrageenans

Carbohydrate Research ◽

10.1016/j.carres.2004.07.015 ◽

2004 ◽

Vol 339 (13) ◽

pp. 2309-2313 ◽

Author(s):

Fred van de Velde ◽

Leonel Pereira ◽

Harry S. Rollema

Keyword(s):

Chemical Shift ◽

Nmr Chemical Shift ◽

Chemical Shift Data ◽

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