Integrating experimental and computational techniques to study chromatographic enantioresolutions of chiral tetrahydroindazole derivatives.

Chromatography, Liquid / methods Indazoles / chemical synthesis Molecular Dynamics Simulation Solvents Stereoisomerism
Electronic circular dichroism Molecular dynamic simulations Normal-phase mode Time-dependent density-functional theory Whelk-O1

Journal

Journal of chromatography. A
ISSN: 1873-3778
Titre abrégé: J Chromatogr A
Pays: Netherlands
ID NLM: 9318488

Informations de publication

Date de publication:
16 Aug 2020
Historique:
received: 09 04 2020
revised: 23 05 2020
accepted: 03 06 2020
entrez: 26 7 2020
pubmed: 28 7 2020
medline: 4 9 2020
Statut: ppublish

Résumé

With the selection of partially saturated 2H-indazoles as model compounds, we demonstrate the possibility to use Whelk-O1 chiral stationary phases (CSPs) to succeed in efficient small-scale preparative enantioseparations. Runs of three consecutive liquid chromatography injections (about 300 μg of racemate repeatedly injected in a 100 μL loop) produced groups of peaks without band contamination (α = 1.2 and R

Identifiants

DOI: 10.1016/j.chroma.2020.461310 PMID: 32709352
pubmed: 32709352
pii: S0021-9673(20)30588-4
doi: 10.1016/j.chroma.2020.461310
pii:
doi:

Substances chimiques

Indazoles 0
Solvents 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

461310

Informations de copyright

Copyright © 2020 Elsevier B.V. All rights reserved.

Déclaration de conflit d'intérêts

Declaration of Competing Interest None.

Auteurs

Federica Ianni (F)

Department of Pharmaceutical Sciences, University of Perugia, Via Fabretti 48, 06123 - Perugia, Italy.

Bruno Cerra (B)

Department of Pharmaceutical Sciences, University of Perugia, Via Fabretti 48, 06123 - Perugia, Italy.

Shiva Tali Shandiz (ST)

Department of Pharmaceutical Sciences, University of Perugia, Via Fabretti 48, 06123 - Perugia, Italy.

Alessandro Di Michele (AD)

Department of Physics and Geology, University of Perugia, Via Pascoli 1, 06123 - Perugia, Italy.

Giorgio Saluti (G)

Istituto Zooprofilattico Sperimentale dell'Umbria e delle Marche "Togo Rosati", Via G. Salvemini, 1, 06126 - Perugia, Italy.

Roberta Galarini (R)

Istituto Zooprofilattico Sperimentale dell'Umbria e delle Marche "Togo Rosati", Via G. Salvemini, 1, 06126 - Perugia, Italy.

Antimo Gioiello (A)

Department of Pharmaceutical Sciences, University of Perugia, Via Fabretti 48, 06123 - Perugia, Italy.

Roccaldo Sardella (R)

Department of Pharmaceutical Sciences, University of Perugia, Via Fabretti 48, 06123 - Perugia, Italy. Electronic address: roccaldo.sardella@unipg.it.

Andrea Carotti (A)

Department of Pharmaceutical Sciences, University of Perugia, Via Fabretti 48, 06123 - Perugia, Italy. Electronic address: andrea.carotti@unipg.it.

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Classifications MeSH

questionsmedicales.fr › Techniques d'investigation › Techniques de chimie analytique › Chromatographie › Chromatographie en phase liquide › Integrating experimental and computational...
questionsmedicales.fr › Composés hétérocycliques › Composés hétérocycliques à cycles fusionnés › Composés hétérobicycliques › Indazoles › Integrating experimental and computational...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Integrating experimental and computational...
questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Solvants › Integrating experimental and computational...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes de chimie organique › Isomérie › Stéréoisomérie › Integrating experimental and computational...