Structural isomer
View article: Reference data for prolinol-water clusters
Reference data for prolinol-water clusters Open
The dataset reports experimental fits for prolinol and its hydrated complexes with one to three water molecules, obtained from broadband rotational spectra using the SPFIT/SPCAT programs. Bare prolinol adopts two low-energy conformations s…
View article: Tuning Solid‐State Fluorescence in BODIPY Dyes through Substitution‐Controlled Packing Motifs
Tuning Solid‐State Fluorescence in BODIPY Dyes through Substitution‐Controlled Packing Motifs Open
Understanding how molecular packing governs solid‐state fluorescence is key to unlocking new emissive materials. A comprehensive study of BODIPY derivatives with diverse substitution patterns is presented, showing how these modifications g…
View article: Comprehensive Quantitative Profiling of Less Polar Lipids in Human Plasma Using Validated Reversed-Phase UHPSFC/MS/MS
Comprehensive Quantitative Profiling of Less Polar Lipids in Human Plasma Using Validated Reversed-Phase UHPSFC/MS/MS Open
The quantitative analysis of lipids is challenging due to their structural diversity and the coexistence of numerous isomers in biological samples. Here, we present a robust and validated method based on reversed-phase ultrahigh-performanc…
View article: Cryogenic Gas-Phase Infrared Ion Spectroscopy of Ultraviolet-Induced Nucleotide Photoproducts
Cryogenic Gas-Phase Infrared Ion Spectroscopy of Ultraviolet-Induced Nucleotide Photoproducts Open
Ultraviolet (UV) exposure induces cross-linked pyrimidine dimers in nucleic acids, primarily forming cyclobutane pyrimidine dimers and 6-4 pyrimidine-pyrimidone adducts. These photoproducts exist in multiple isomeric forms, and various dim…
View article: Design of a Novel Class of N-Heterocyclic Carbene Cycloplatinated Complexes Containing Pyrene Chromophores
Design of a Novel Class of N-Heterocyclic Carbene Cycloplatinated Complexes Containing Pyrene Chromophores Open
Cycloplatinated complexes incorporating pyrene chromophores of the formulae (C^C*)Pt(acac) (3, 4), (C^C* = Pyrenyl-NHC, acac = acetylacetonate) were prepared and fully characterized. For comparison, two regioisomeric complexes were prepare…
View article: Blue Light Induced N-H Functionalization of Tetrazoles with Aryldiazoacetates: Access to 1,5-disubstituted Regioisomers
Blue Light Induced N-H Functionalization of Tetrazoles with Aryldiazoacetates: Access to 1,5-disubstituted Regioisomers Open
A novel method for synthesizing 1,5-disubstituted tetrazole derivatives via blue light-promoted N–H insertion of aryldiazoacetates into NH-tetrazoles is presented. The reaction affords mixtures of regioisomeric products, with a predominanc…
View article: Ilm-NMR-P31
Ilm-NMR-P31 Open
This publication introduces a novel open-access 31P Nuclear Magnetic Resonance (NMR) shift database designed to bridge the gap between commercial and open-access resources. With 15,967 entries encompassing 15,405 distinct molecules from 3,…
View article: Pentacyclic aromatic heterocycles from Pd-catalyzed annulation of 1,5-diaryl-1,2,3-triazoles
Pentacyclic aromatic heterocycles from Pd-catalyzed annulation of 1,5-diaryl-1,2,3-triazoles Open
A series of pentacyclic aromatic heterocycles representing functionalized phenanthridines, naphthyridines, and phenanthrolines were prepared via Pd-catalyzed annulation of 1,5-diaryl-1,2,3-triazoles. Analogs with triazole N1-connected orth…
View article: Synthesis of Aza‐indeno‐aza‐fluoranthene and Constitutional Isomers by Ring‐Size Selective C–H Activation
Synthesis of Aza‐indeno‐aza‐fluoranthene and Constitutional Isomers by Ring‐Size Selective C–H Activation Open
The fluoranthene motif combines a planar geometry with electron‐deficient character, rendering fluoranthene and its larger congeners like indenofluoranthene suitable compounds for designing n ‐semiconducting materials for applications in o…
View article: Selenocyanate‐Containing Molecules as <i>Trypanosoma cruzi</i> Inhibitors: Impact of Regioisomerism, Conformational Restriction, and Second‐Ring Substitution
Selenocyanate‐Containing Molecules as <i>Trypanosoma cruzi</i> Inhibitors: Impact of Regioisomerism, Conformational Restriction, and Second‐Ring Substitution Open
As a continuation of the project aimed at searching for new chemotherapeuticagents against Chagas disease or American trypanosomiasis, new selenocyanate derivatives are designed, synthesized, and biologically evaluated against the clinical…
View article: Unraveling alkyl-substituted sulfur-containing compound reactivity in hydrodesulfurization via multidimensional mass spectrometry and computational modeling
Unraveling alkyl-substituted sulfur-containing compound reactivity in hydrodesulfurization via multidimensional mass spectrometry and computational modeling Open
Understanding the structural determinants of sulfur compound reactivity during hydrodesulfurization (HDS) is critical for optimizing catalyst design and deep desulfurization processes. This study integrates ultra-high resolution mass spect…
View article: Optimisation of electron-induced dissociation parameters for molecular annotation of glycerides and phospholipids in fast LC-MS
Optimisation of electron-induced dissociation parameters for molecular annotation of glycerides and phospholipids in fast LC-MS Open
Electron-induced dissociation methods, particularly electron impact excitation of ions from organics (EIEIO), offer enhanced capabilities for lipid structural elucidation over traditional collision-induced dissociation (CID). Despite their…
View article: Enhancing ginsenoside isomers annotation by integrated analysis of electron-activated dissociation and collision-induced dissociation tandem mass spectrometry
Enhancing ginsenoside isomers annotation by integrated analysis of electron-activated dissociation and collision-induced dissociation tandem mass spectrometry Open
View article: Synthesis of Cyclobutenoates from Photochemical Rearrangement of α‐Diazo Cyclopropanes and Computational Studies
Synthesis of Cyclobutenoates from Photochemical Rearrangement of α‐Diazo Cyclopropanes and Computational Studies Open
The ring expansion of α‐cyclopropyl diazoacetates into cyclobutenoates upon irradiation at 425 nm was reported. This method allowed an access to a large array of cyclobutenoates as a mixture of regioisomers. The products were isolated in m…
View article: Molecular Structure, Matrix-Isolation IR Spectrum and UV-Induced Transformations of 2-Amino-5-(4-Methoxyphenyl)-1,3,4-Oxadiazole
Molecular Structure, Matrix-Isolation IR Spectrum and UV-Induced Transformations of 2-Amino-5-(4-Methoxyphenyl)-1,3,4-Oxadiazole Open
The photochemistry of 1,3,4-oxadiazoles remains poorly understood, despite their recognized importance in medicinal chemistry and materials science. In this work, we report a detailed matrix-isolation study of 2-amino-5-(4-methoxyphenyl)-1…
View article: Chemoselective reactions of electrophiles with quinazoline amides; 3-alkylquinazoline-2,4-(1H,3H)-diones, and 2-arylquinazoline-4(3H)ones and their thioamide regioisomers
Chemoselective reactions of electrophiles with quinazoline amides; 3-alkylquinazoline-2,4-(1H,3H)-diones, and 2-arylquinazoline-4(3H)ones and their thioamide regioisomers Open
View article: Role of Substitution Patterns in Four Regioisomeric Tetraphenylethylene–Thiophene Derivatives
Role of Substitution Patterns in Four Regioisomeric Tetraphenylethylene–Thiophene Derivatives Open
Tetraphenylethylene (TPE)–thiophene compounds are promising candidates for stimuli-responsive luminescent materials, yet systematic investigations into the influence of substitution patterns on their photophysical properties remain limited…
View article: Liquid chromatography-mass spectrometry approach for characterizing sucrose isomers in complex mono-floral honey
Liquid chromatography-mass spectrometry approach for characterizing sucrose isomers in complex mono-floral honey Open
Sucrose, which forms < 2% of the chemical content in honey samples, is known to have five structural isomers each with its own medicinal benefits. Unfortunately, studies characterizing the specific sucrose isomer(s) present in honey sample…
View article: Green Alternative of Bromination Reaction to Synthesize Ortho- and Para-bromoaromatic Secondary Amines
Green Alternative of Bromination Reaction to Synthesize Ortho- and Para-bromoaromatic Secondary Amines Open
Elemental bromine (Br) is extremely reactive and as a result we do not find it as a free element in the environment. Bromine is found as a diatomic molecule in nature, named as molecular bromine (Br2). But it is highly volatile in nature w…
View article: Green Alternative of Bromination Reaction to Synthesize Ortho- and Para-bromoaromatic Secondary Amines
Green Alternative of Bromination Reaction to Synthesize Ortho- and Para-bromoaromatic Secondary Amines Open
Abstract: Elemental bromine (Br) is extremely reactive and as a result we do not find it as a free element in the environment. Bromine is found as a diatomic molecule in nature, named as molecular bromine (Br2).…
View article: Influence of Ligand Isomerism on the Photophysical Properties of AIPE-Active Rhenium(I) Complexes: Investigations with a 2-(1,2,3-Triazol-1-yl)pyridine (Tapy)-Based Complex and Its Triazolylidene Derivatives
Influence of Ligand Isomerism on the Photophysical Properties of AIPE-Active Rhenium(I) Complexes: Investigations with a 2-(1,2,3-Triazol-1-yl)pyridine (Tapy)-Based Complex and Its Triazolylidene Derivatives Open
Due to their rare properties of solid-state luminescence enhancement (SLE), tricarbonylrhenium complexes are promising candidates for applications as photoluminescent materials. However, the effect of isomerism on optical properties is sti…
View article: New Benzimidazole 3′-Deoxynucleosides: Synthesis and Antiherpes Virus Properties
New Benzimidazole 3′-Deoxynucleosides: Synthesis and Antiherpes Virus Properties Open
A series of new 3′-deoxyribosides of substituted benzimidazoles was obtained by the chemo-enzymatic method using genetically engineered E. coli purine nucleoside phosphorylase (PNP). In the case of asymmetrically substituted benzimidazole …
View article: Comprehensive lipid structure annotation via photochemical epoxidation and mass spectrometry
Comprehensive lipid structure annotation via photochemical epoxidation and mass spectrometry Open
View article: Bis[1]benzothieno[1,4]thiazine‐<i>S</i>‐oxides–Luminescence of the <i>Anti</i>‐<i>Anti</i>‐Regioisomer
Bis[1]benzothieno[1,4]thiazine‐<i>S</i>‐oxides–Luminescence of the <i>Anti</i>‐<i>Anti</i>‐Regioisomer Open
Three regioisomeric N ‐ para ‐fluorophenyl bis[1]benzothieno[1,4]thiazines (BBTT) are selectively oxidized under mild conditions to give the corresponding BBTT‐ S ‐oxides, which were fully characterized by single crystal structural analysi…
View article: Synthesis of a Regioisomer of <i>syn</i>-Cryptophane-B: Crystal Structure and Study of Its Chiroptical Properties
Synthesis of a Regioisomer of <i>syn</i>-Cryptophane-B: Crystal Structure and Study of Its Chiroptical Properties Open
Cryptophane syn-1, a compound decorated with three acetate functions and three benzyl groups, has been isolated in very small quantities from the reaction aimed at preparing functionalized syn- and anti-cryptoph…
View article: Exploring novel of 1,2,4-triazolo[4,3-a]quinoxaline sulfonamide regioisomers as anti-diabetic and anti-Alzheimer agents with in-silico molecular docking simulation
Exploring novel of 1,2,4-triazolo[4,3-a]quinoxaline sulfonamide regioisomers as anti-diabetic and anti-Alzheimer agents with in-silico molecular docking simulation Open
View article: Biochemical characteristics of the 6-nitro regioisomer of nitroxoline and its 1,2,3,4-tetrahydroquinoline analogues
Biochemical characteristics of the 6-nitro regioisomer of nitroxoline and its 1,2,3,4-tetrahydroquinoline analogues Open
A significant amount of data about the different pharmacological activities of the established antimicrobial compound nitroxoline (8-hydroxy-5-nitroquinoline) is available in the scientific literature. On the other hand, its regioisomer 8-…
View article: Front Cover: A Mild and Catalyst‐Free Synthesis of Cannabidiols and Regioisomers Mediated by Fluorinated Alcohols (Chem. Asian J. 12/2025)
Front Cover: A Mild and Catalyst‐Free Synthesis of Cannabidiols and Regioisomers Mediated by Fluorinated Alcohols (Chem. Asian J. 12/2025) Open
View article: Kinetics, Pharmacokinetics, Drug-Likeness and Binding Affinity in Aqueous Iodinations of Regioisomers of Methyl Benzamine using Hydrodynamic Voltammetry, QSAR and Molecular Docking with Cytochrome P450
Kinetics, Pharmacokinetics, Drug-Likeness and Binding Affinity in Aqueous Iodinations of Regioisomers of Methyl Benzamine using Hydrodynamic Voltammetry, QSAR and Molecular Docking with Cytochrome P450 Open
Kinetics of equimolar concentrations of molecular iodine and m-methyl benzamine in aqueous medium has been investigated using hydrodynamic voltammetry. The study was also extended for ortho and para isomers of methyl benzamine. All the thr…
View article: Dual fragmentation via collision-induced and oxygen attachment dissociations using water and its radicals for C=C position-resolved lipidomics
Dual fragmentation via collision-induced and oxygen attachment dissociations using water and its radicals for C=C position-resolved lipidomics Open
Oxygen attachment dissociation (OAD) is a tandem mass spectrometry (MS/MS) technique for annotating the positions of double bonds (C=C) in complex lipids. Although OAD has been used for untargeted lipidomics, its availability has been limi…