A new method for obtaining 1H NMR structural information on nitroxide spin labels through reduction to hydroxylamine by radiolysis of their methanolic solutions

1991 ◽  
pp. 24 ◽  
Author(s):  
M. E. Brik ◽  
H. Remita ◽  
M. O. Delcourt
Keyword(s):  
1H Nmr ◽  
Structural Information ◽  
New Method ◽  
Spin Labels ◽  
Nitroxide Spin Labels

scholarly journals DEER and RIDME Measurements of the Nitroxide-Spin Labelled Copper-Bound Amine Oxidase Homodimer from Arthrobacter Globiformis

2021 ◽  
Author(s):  
Hannah Russell ◽  
Rachel Stewart ◽  
Christopher Prior ◽  
Vasily S. Oganesyan ◽  
Thembaninkosi G. Gaule ◽  
...  
Keyword(s):  
Dipolar Coupling ◽  
Amine Oxidase ◽  
Spin Labels ◽  
Arthrobacter Globiformis ◽  
Copper Amine Oxidase ◽  
Dipole Interactions ◽  
Nitroxide Spin Labels ◽  
Double Electron Electron Resonance ◽  
Dipolar Modulation ◽  
Paramagnetic Centres

AbstractIn the study of biological structures, pulse dipolar spectroscopy (PDS) is used to elucidate spin–spin distances at nanometre-scale by measuring dipole–dipole interactions between paramagnetic centres. The PDS methods of Double Electron Electron Resonance (DEER) and Relaxation Induced Dipolar Modulation Enhancement (RIDME) are employed, and their results compared, for the measurement of the dipolar coupling between nitroxide spin labels and copper-II (Cu(II)) paramagnetic centres within the copper amine oxidase from Arthrobacter globiformis (AGAO). The distance distribution results obtained indicate that two distinct distances can be measured, with the longer of these at c.a. 5 nm. Conditions for optimising the RIDME experiment such that it may outperform DEER for these long distances are discussed. Modelling methods are used to show that the distances obtained after data analysis are consistent with the structure of AGAO.

Comparison of Ionic and Non-Ionic Nitroxide Spin Labels for Urographic Enhancement in Magnetic Resonance Imaging

1987 ◽  
Vol 28 (5) ◽  
pp. 593-600 ◽  
Author(s):  
Wolfgang Grodd ◽  
H. Paajanen ◽  
U. G. Eriksson ◽  
D. Revel ◽  
F. Terrier ◽  
...  
Keyword(s):  
Magnetic Resonance Imaging ◽  
Magnetic Resonance ◽  
Spin Labels ◽  
Resonance Imaging ◽  
Nitroxide Spin Labels

scholarly journals Synthesis and Transformation of Novel Dibenzothipodand Derivatives

2020 ◽  
Vol 36 (4) ◽  
Author(s):  
Pham Thi Thanh Tam ◽  
Nguyen Manh Linh ◽  
Do Thao Thuyen ◽  
Nguyen Tien Dat ◽  
Tran Thach Van ◽  
...  
Keyword(s):  
1H Nmr ◽  
Condensation Reaction ◽  
Antibiotic Activity ◽  
Acidic Condition ◽  
New Method ◽  
Pass Online

This study develops a new method of synthesizing podands containing thioether fragments 1.10-bis(2-formylphenyl)-1.10-dithia-4.7-dioxadecane and 1.10-bis(2-acetophenyl)-1.10-dithia-4.7-dioxadecane. The synthesized podands’ transformations were studied in acidic condition to obtain products of the croton condensation reaction having arylenone fragment. All the synthesized compounds’ bioactivities were predicted by PASS online programme in which podand (9) was evaluated for its antibiotic activity. The structure of the new podand was determined by IR, 1H NMR, MS spectrums.

scholarly journals DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure

2020 ◽  
Author(s):  
Alexander Howarth ◽  
Kristaps Ermanis ◽  
Jonathan Goodman
Keyword(s):  
1H Nmr ◽  
Open Source Software ◽  
Processing Speed ◽  
Structure Elucidation ◽  
Structural Information ◽  
Fold Increase ◽  
Structural Uncertainty ◽  
Large Sets ◽  
Nmr Data ◽  
Objective Model

<div> <p>A robust system for automatic processing and assignment of raw 13C and 1H NMR data DP4-AI has been developed and integrated into our computational organic molecule structure elucidation workflow. Starting from a molecular structure with undefined stereochemistry or other structural uncertainty, this system allows for completely automated structure elucidation. Methods for NMR peak picking using objective model selection and algorithms for matching the calculated 13C and 1H NMR shifts to peaks in noisy experimental NMR data were developed. DP4-AI achieved a 60-fold increase in processing speed, and near-elimination of the need for scientist time, when rigorously evaluated used a challenging test set of molecules. DP4-AI represents a leap forward in NMR structure elucidation and a step-change in the functionality of DP4. It enables high-throughput analyses of databases and large sets of molecules, which were previously impossible, and paves the way for the discovery of new structural information through machine learning. This new functionality has been coupled with an intuitive GUI and is available as open-source software at https://github.com/KristapsE/DP4-AI.</p> </div> <br>

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