Dolphin: a tool for automatic targeted metabolite profiling using 1D and 2D 1H-NMR data

2014 ◽  
Vol 406 (30) ◽  
pp. 7967-7976 ◽  
Author(s):  
Josep Gómez ◽  
Jesús Brezmes ◽  
Roger Mallol ◽  
Miguel A. Rodríguez ◽  
Maria Vinaixa ◽  
...  
Keyword(s):  
1H Nmr ◽  
Metabolite Profiling ◽  
Nmr Data

1H NMR based metabolite profiling with special focus on tropane alkaloids in Duboisia species

Planta Medica ◽  
2016 ◽  
Vol 81 (S 01) ◽  
pp. S1-S381
Author(s):  
SF Ullrich ◽  
A Rothauer ◽  
O Kayser
Keyword(s):  
1H Nmr ◽  
Metabolite Profiling ◽  
Tropane Alkaloids ◽  
Special Focus

Unexpected Keto-enol Tautomerism in the Cyclopyridinophane Class Direct and indirect proofs

2008 ◽  
Vol 59 (10) ◽  
Author(s):  
Paul Ionut Dron ◽  
Neculai Doru Miron ◽  
Gheorghe Surpateanu
Keyword(s):  
Nmr Spectroscopy ◽  
1H Nmr ◽  
Stable Conformer ◽  
Ph Measurements ◽  
Theoretical Methods ◽  
Nmr Data ◽  
Tautomeric Forms ◽  
New Compounds

The paper presents the synthesis of cyclo (bis-paraquat p-phenylene p-phenylene-carbonyl) tetrakis (hexafluorophosphate), named �CETOBOX�, and the closely related structural determinations. This compound exists in three tautomeric forms. These forms were evidentiated by NMR-data (1H-NMR, TOCSY, COSY, NOESY), UV-Vis spectra coupled with pH measurements and by synthesis. As the �CETOBOX� gives �in situ� only the corresponding monoylide, the synthesis of a new fluorescent indolizine cyclophane has been performed by a 3+2 cycloaddition. All structures of the new compounds presented herein have been established by NMR spectroscopy. Also, theoretical methods (MM3, AM1, AM1-COSMO and B88LYPDFT) have been used to determine the most stable conformer structures.

Synthesis and 1H NMR data assignment of 3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylates and their acetyl-migrated isomers

2021 ◽  
pp. 1-9
Author(s):  
Chuanqi Duan ◽  
Weiyuan Liu ◽  
Liang Chen ◽  
Jing Pan ◽  
Yubin Liu ◽  
...  
Keyword(s):  
1H Nmr ◽  
Nmr Data

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>

scholarly journals Water soluble metal-polymeric complexes of gallium and triple co-polymer of N-vinylpyrrolidone with N-vinylformamide and N-vinylminodiacetic acid

2019 ◽  
Vol 485 (3) ◽  
pp. 306-310
Author(s):  
N. I. Gorshkov ◽  
A. Yu. Murko ◽  
I. I. Gavrilova ◽  
I. I. Malakhova ◽  
V. D. Krasikov ◽  
...  
Keyword(s):  
Molecular Weight ◽  
1H Nmr ◽  
Metal Ion ◽  
Water Soluble ◽  
Polymer Complex ◽  
Nmr Data ◽  
Exclusion Chromatography ◽  
Polymeric Complexes ◽  
Metal Polymer

A terpolymer with a molecular weight of 45 kDa containing 7 mol.% of vinylamine units, 80 mol.% of vinylpyrrolidone, and 3 mol.% of vinyliminodiacetic acid units has been synthesized. Its complexation with Ga3+ ion has been studied by HPLC. The resulting metal–polymer complex has been characterized by exclusion chromatography and spectral (IR, 1H NMR) data. The complex has a monomolecular structure where the metal ion acts as an anchor fragment between vinyliminodiacetic acid units and is stable in the reaction of interligand exchange with histidine.

scholarly journals 1H NMR based metabolite profiling for optimizing the ethanol extraction of Wolfiporia cocos

2018 ◽  
Vol 25 (6) ◽  
pp. 1128-1134 ◽  
Author(s):  
Junsang Oh ◽  
Deok-Hyo Yoon ◽  
Jae-Gu Han ◽  
Hyung-Kyoon Choi ◽  
Gi-Ho Sung
Keyword(s):  
1H Nmr ◽  
Metabolite Profiling ◽  
Ethanol Extraction

Preparation of Cellulose Stearate and Cellulose Acetate Stearate in 1-Butyl-3-Methylimidazolium Chloride

2013 ◽  
Vol 559 ◽  
pp. 105-110 ◽  
Author(s):  
Elvira Tarasova ◽  
Dmitri Šumigin ◽  
M. Kudrjašova ◽  
A. Krumme
Keyword(s):  
Ionic Liquid ◽  
Cellulose Acetate ◽  
1H Nmr ◽  
Hydroxyl Group ◽  
Cellulose Esters ◽  
Nmr Data

Cellulose stearates were prepared in a 1-butyl-3-metylimidazolium chloride ionic liquid. The addition of base pyridine as well as catalyst Tin octoate sufficiently increases the degree of hydroxyl group substitution. The new path for preparation of cellulose mixed esters, namely cellulose acetate stearate (CAS), is performed. The 1H NMR data confirmed the structure of obtained mono- and mix- cellulose esters.

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