Structure Determination of Benzene-Containing C9H12 Isomers Using Symmetry, Peak Heights, and Chemical Shifts in 13C NMR

2009 ◽  
Vol 86 (7) ◽  
pp. 849 ◽  
Author(s):  
Nanine A. Van Draanen ◽  
Richard Page
Keyword(s):  
13C Nmr ◽  
Structure Determination ◽  
Chemical Shifts

13C-NMR Spectral Correlation for Simpli-fied Structure Determination of Curamycins and Related Oligosaccharide Antibiotics

Heterocycles ◽  
1981 ◽  
Vol 15 (2) ◽  
pp. 1621 ◽  
Author(s):  
Ajay Kumar Bose ◽  
Nicholas F. Cappuccino ◽  
Ajay K. Bose ◽  
James B. Morton ◽  
Ashit K.Ganguly
Keyword(s):  
13C Nmr ◽  
Structure Determination ◽  
Spectral Correlation

Determination of second-order association constants by global analysis of 1H and 13C NMR chemical shifts.

Steroids ◽  
2003 ◽  
Vol 68 (1) ◽  
pp. 43-53 ◽  
Author(s):  
Wajih Al-Soufi ◽  
Pedro Ramos Cabrer ◽  
Aida Jover ◽  
Rosane M. Budal ◽  
José Vázquez Tato
Keyword(s):  
13C Nmr ◽  
Chemical Shifts ◽  
Global Analysis ◽  
Association Constants ◽  
Second Order ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts

The determination of the stereochemistry of epoxides located at the 5,6-positions of decalinic systems: An empirical method based on 13C NMR chemical shifts

2002 ◽  
Vol 80 (7) ◽  
pp. 774-778 ◽  
Author(s):  
Raquel M Cravero ◽  
Guillermo R Labadie ◽  
Manuel González Sierra
Keyword(s):  
13C Nmr ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Empirical Method ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Empirical Rule ◽  
C Nmr

The 13C NMR spectra of a series of 5,6-epoxides in decalinic systems were studied. The interpretation of the chemical shifts allowed us to formulate an empirical rule to predict the epoxide stereochemistry. A discussion of the scope and limitations of this method and its extension to larger carbon skeletons is also presented.Key words: epoxide stereochemistry, 13C NMR, NMR, decalinic systems, oxiranes.

scholarly journals An Integrative Approach to Determine 3D Protein Structures Using Sparse Paramagnetic NMR Data and Physical Modeling

2021 ◽  
Vol 8 ◽  
Author(s):  
Kari Gaalswyk ◽  
Zhihong Liu ◽  
Hans J. Vogel ◽  
Justin L. MacCallum
Keyword(s):  
Structure Determination ◽  
Residual Dipolar Couplings ◽  
Chemical Shifts ◽  
Protein Structures ◽  
Physical Modelling ◽  
Paramagnetic Nmr ◽  
Integrative Approach ◽  
Nmr Methods ◽  
Muscle Myosin

Paramagnetic nuclear magnetic resonance (NMR) methods have emerged as powerful tools for structure determination of large, sparsely protonated proteins. However traditional applications face several challenges, including a need for large datasets to offset the sparsity of restraints, the difficulty in accounting for the conformational heterogeneity of the spin-label, and noisy experimental data. Here we propose an integrative approach to structure determination combining sparse paramagnetic NMR with physical modelling to infer approximate protein structural ensembles. We use calmodulin in complex with the smooth muscle myosin light chain kinase peptide as a model system. Despite acquiring data from samples labeled only at the backbone amide positions, we are able to produce an ensemble with an average RMSD of ∼2.8 Å from a reference X-ray crystal structure. Our approach requires only backbone chemical shifts and measurements of the paramagnetic relaxation enhancement and residual dipolar couplings that can be obtained from sparsely labeled samples.

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