scholarly journals Average orientation of a fluoroaromatic molecule in lipid bilayers from DFT-informed NMR measurements of 1H–19F dipolar couplings

2018 ◽  
Vol 20 (27) ◽  
pp. 18207-18215 ◽  
Author(s):  
Eleri Hughes ◽  
John M. Griffin ◽  
Michael P. Coogan ◽  
David A. Middleton
Keyword(s):  
Chemical Shift ◽  
Lipid Bilayers ◽  
Chemical Shift Anisotropy ◽  
Dipolar Couplings ◽  
Average Orientation

An NMR approach is described for determining the orientational preference of bioactive fluoroaromatic molecules within lipid bilayers, by combining measurements of 19F chemical shift anisotropy with the detection of 1H–19F dipolar couplings.

scholarly journals Relative configuration of micrograms of natural compounds using proton residual chemical shift anisotropy

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Nilamoni Nath ◽  
Juan Carlos Fuentes-Monteverde ◽  
Dawrin Pech-Puch ◽  
Jaime Rodríguez ◽  
Carlos Jiménez ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Residual Dipolar Couplings ◽  
Chemical Shift Anisotropy ◽  
Dipolar Couplings ◽  
Structural Determination ◽  
Proton Proton ◽  
Relative Configuration ◽  
Similar Information ◽  
3D Molecular Structure

Abstract 3D molecular structure determination is a challenge for organic compounds or natural products available in minute amounts. Proton/proton and proton/carbon correlations yield the constitution. J couplings and NOEs oftentimes supported by one-bond 1H,13C residual dipolar couplings (RDCs) or by 13C residual chemical shift anisotropies (RCSAs) provide the relative configuration. However, these RDCs or carbon RCSAs rely on 1% natural abundance of 13C preventing their use for compounds available only in quantities of a few 10’s of µgs. By contrast, 1H RCSAs provide similar information on spatial orientation of structural moieties within a molecule, while using the abundant 1H spin. Herein, 1H RCSAs are accurately measured using constrained aligning gels or liquid crystals and applied to the 3D structural determination of molecules with varying complexities. Even more, deuterated alignment media allow the elucidation of the relative configuration of around 35 µg of a briarane compound isolated from Briareum asbestinum.

scholarly journals Drug orientations within statin-loaded lipoprotein nanoparticles by 19F solid-state NMR

2019 ◽  
Vol 55 (88) ◽  
pp. 13287-13290
Author(s):  
Sophie Lau ◽  
Naomi Stanhope ◽  
John Griffin ◽  
Eleri Hughes ◽  
David A. Middleton
Keyword(s):  
Drug Delivery ◽  
Solid State ◽  
Chemical Shift ◽  
Drug Delivery System ◽  
Delivery System ◽  
Solid State Nmr ◽  
Molecular Orientation ◽  
Chemical Shift Anisotropy ◽  
Dipolar Couplings ◽  
Statin Drugs

NMR measurements of 19F chemical shift anisotropy and 1H–19F dipolar couplings provide novel information on the molecular orientation of fluorine-containing statin drugs in rHDL lipoprotein nanoparticles, a drug delivery system under investigation.

Temperature Dependence of Molecular Conformation, Dynamics, and Chemical Shift Anisotropy of α,α-Trehalose in D2O by NMR Relaxation

1997 ◽  
Vol 119 (6) ◽  
pp. 1336-1345 ◽  
Author(s):  
Gyula Batta ◽  
Katalin E. Kövér ◽  
Jacquelyn Gervay ◽  
Miklós Hornyák ◽  
Gareth M. Roberts
Keyword(s):  
Chemical Shift ◽  
Temperature Dependence ◽  
Molecular Conformation ◽  
Chemical Shift Anisotropy ◽  
Nmr Relaxation

Spinning sidebands from chemical shift anisotropy in 13C MAS imaging

1993 ◽  
Vol 2 (3) ◽  
pp. 105-110 ◽  
Author(s):  
U Scheler ◽  
B Blümich ◽  
H.W Spiess
Keyword(s):  
Chemical Shift ◽  
Chemical Shift Anisotropy
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