The application of 1 H NMR chemical shift calculations to diastereotopic groups in proteins

FEBS Letters ◽  
1992 ◽  
Vol 302 (2) ◽  
pp. 185-188 ◽  
Author(s):  
Michael P. Williamson ◽  
Tetsuo Asakura
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
H Nmr ◽  
Chemical Shift Calculations

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

2009 ◽  
Author(s):  
Satoshi Yokojima ◽  
Qi Gao ◽  
Shinichiro Nakamura ◽  
Dong-Qing Wei ◽  
Xi-Jun Wang
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations

scholarly journals An automated framework for NMR chemical shift calculations of small organic molecules

2018 ◽  
Vol 10 (1) ◽  
Author(s):  
Yasemin Yesiltepe ◽  
Jamie R. Nuñez ◽  
Sean M. Colby ◽  
Dennis G. Thomas ◽  
Mark I. Borkum ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Organic Molecules ◽  
Nmr Chemical Shift ◽  
Small Organic Molecules ◽  
Chemical Shift Calculations

Determination of Water Content in Bioethanol Using the 1 H NMR Chemical Shift Change

2019 ◽  
Vol 40 (4) ◽  
pp. 313-316
Author(s):  
Jeongbin Yoon ◽  
Suyeon Yun ◽  
Byungjoo Kim ◽  
Sangdoo Ahn ◽  
Kihwan Choi
Keyword(s):  
Chemical Shift ◽  
Water Content ◽  
Chemical Shift Change ◽  
Nmr Chemical Shift ◽  
H Nmr ◽  
Shift Change

scholarly journals NMR spectroscopic study of inclusion complexes of cetirizine dihydrochloride and β-cyclodextrin in solution

2007 ◽  
Vol 21 (3) ◽  
pp. 177-182 ◽  
Author(s):  
Syed Mashhood Ali ◽  
Santosh Kumar Upadhyay ◽  
Arti Maheshwari
Keyword(s):  
Aqueous Solution ◽  
Chemical Shift ◽  
Spectroscopic Study ◽  
Inclusion Complexes ◽  
Binding Constant ◽  
Spectroscopic Studies ◽  
Chemical Shift Change ◽  
Nmr Chemical Shift ◽  
H Nmr ◽  
Shift Change

Cetirizine dihydrochloride (CTZ), an antihistamine, forms two 1:1 inclusion complexes with β-cyclodextrin (β-CD) in aqueous solution as confirmed by detailed1H NMR, COSY and ROESY spectroscopic studies. The stoichiometry and overall binding constant of the complexes were determined by the treatment of1H NMR chemical shift change (Δδ) data. Most of the CTZ protons exhibited splitting in the presence of β-CD.

scholarly journals Structural analysis of flavonoids in solution through DFT 1H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

2017 ◽  
Vol 676 ◽  
pp. 46-52 ◽  
Author(s):  
Leonardo A. De Souza ◽  
Wagner M.G. Tavares ◽  
Ana Paula M. Lopes ◽  
Malucia M. Soeiro ◽  
Wagner B. De Almeida
Keyword(s):  
Structural Analysis ◽  
Chemical Shift ◽  
1H Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations ◽  
1H Nmr Chemical Shift
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