scholarly journals 2,6-Dimethoxybenzyl Bromide

Molbank ◽  
10.3390/m1277 ◽  
2021 ◽  
Vol 2021 (3) ◽  
pp. M1277
Author(s):  
R. Alan Aitken ◽  
Elizabeth A. Saab ◽  
Alexandra M. Z. Slawin
Keyword(s):  
Melting Point ◽  
High Resolution ◽  
13C Nmr ◽  
Title Compound ◽  
Mass Spectra ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Planar Molecule ◽  
First Time ◽  
Resolution Mass

The unstable title compound has been characterized for the first time. Its melting point, UV, IR, 1H and 13C-NMR and high-resolution mass spectra are presented. The X-ray structure has also been determined and shows a rather long C–Br bond perpendicular to the otherwise planar molecule.

scholarly journals 6-Bromo-N-(3-(difluoromethyl)phenyl)quinolin-4-amine

Molbank ◽  
10.3390/m1161 ◽  
2020 ◽  
Vol 2020 (4) ◽  
pp. M1161
Author(s):  
Christopher Asquith ◽  
Graham Tizzard
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Small Molecule ◽  
13C Nmr ◽  
Title Compound ◽  
Mass Spectra ◽  
Kinase Inhibitor ◽  
Out Of Plane ◽  
Packing Arrangement ◽  
Resolution Mass

A routine synthesis was performed to furnish the title compound which incorporates a versatile difluoromethyl group on the aniline substitution of a 4-anilinoquinoline kinase inhibitor motif. In addition, the small molecule crystal structure (of the HCl salt) was solved, which uncovered that the difluoromethyl group was disordered within the packing arrangement and also a 126.08(7)° out of plane character between the respective ring systems within the molecule. The compound was fully characterized with 1H/13C-NMR and high-resolution mass spectra (HRMS), with the procedures described.

scholarly journals 6-Bromo-N-(2-methyl-2H-benzo[d][1,2,3]triazol-5-yl)quinolin-4-amine

Molbank ◽  
10.3390/m1087 ◽  
2019 ◽  
Vol 2019 (4) ◽  
pp. M1087 ◽  
Author(s):  
Christopher Asquith ◽  
Graham Tizzard
Keyword(s):  
Crystal Structure ◽  
Liquid Chromatography ◽  
High Resolution ◽  
Small Molecule ◽  
13C Nmr ◽  
Title Compound ◽  
Mass Spectra ◽  
Kinase Inhibitor ◽  
Packing Arrangement ◽  
Resolution Mass

We describe a straightforward synthesis of the title compound, incorporating a relatively rare 2-methyl-2H-1,2,3-triazole heterocylic motif as a potential kinase inhibitor motif. The small molecule crystal structure has been resolved, revealing an interesting packing arrangement and overall conformation. We also performed routine characterization with 1H/13C-NMR and liquid chromatography (LC) and high-resolution mass spectra (HRMS).

scholarly journals Homopiperazine (Hexahydro-1,4-diazepine)

Molbank ◽  
10.3390/m1200 ◽  
2021 ◽  
Vol 2021 (2) ◽  
pp. M1200
Author(s):  
R. Alan Aitken ◽  
Dheirya K. Sonecha ◽  
Alexandra M. Z. Slawin
Keyword(s):  
13C Nmr ◽  
Title Compound ◽  
Coupling Constants ◽  
15N Nmr ◽  
Time Data ◽  
Nmr Spectrum ◽  
X Ray ◽  
First Time

The X-ray structure of the title compound has been determined for the first time. Data on its 1H–13C-NMR coupling constants and 15N-NMR spectrum are also given.

scholarly journals 4-(7-Bromobenzo[d][1,2,3]thiadiazol-4-yl)morpholine

Molbank ◽  
10.3390/m1202 ◽  
2021 ◽  
Vol 2021 (2) ◽  
pp. M1202
Author(s):  
Nikita Gudim ◽  
Ekaterina Knyazeva ◽  
Natalia Obruchnikova ◽  
Oleg Rakitin ◽  
Vadim Popov
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Ir Spectroscopy ◽  
Elemental Analysis ◽  
13C Nmr ◽  
High Resolution Mass Spectrometry ◽  
Nitrogen Heterocycles ◽  
X Ray ◽  
Photovoltaic Materials ◽  
Resolution Mass

Dibromoderivatives of benzofused chalcogen-nitrogen heterocycles are important precursors in the synthesis of various photovoltaic materials. 4,7-Dibromobenzo[d][1,2,3]thiadiazole is a practically unexplored compound in this series. In this communication, it was shown that the nucleophilic substitution of 4,7-dibromobenzo[d][1,2,3]thiadiazole with morpholine gave selectively 4-substituted product—4-(7-bromobenzo[d][1,2,3]thiadiazol-4-yl)morpholine. The structure of the newly synthesized compound was established by means of elemental analysis, high resolution mass-spectrometry, 1H, 13C NMR, and IR spectroscopy, mass-spectrometry, and X-ray analysis.

scholarly journals (R,S)-5-(4-Chlorophenyl)-3-{(E)-2-[(R,S)-2,6,6-trimethylcyclohex-2-en-1-yl]vinyl}-4,5-dihydro-1H-pyrazole-1-carboximidamide Hydrochloride

Molbank ◽  
10.3390/m1046 ◽  
2019 ◽  
Vol 2019 (1) ◽  
pp. M1046
Author(s):  
Michele Carvalho ◽  
Lucas Pizzuti
Keyword(s):  
High Resolution ◽  
Silica Gel ◽  
13C Nmr ◽  
Broad Spectrum ◽  
Ultrasonic Irradiation ◽  
Potassium Hydroxide ◽  
Nmr Spectra ◽  
13C Nmr Spectra ◽  
1H And 13C Nmr ◽  
Resolution Mass

Pyrazoline and amidine motifs are important in medicinal chemistry due to their broad spectrum of bioactivities. This work’s goal was to synthesize a new hybrid amidino pyrazoline from terpenyl chalcone. The chosen method consists of making the terpenyl chalcone react with aminoguanidine hydrochloride in the presence of potassium hydroxide using ethanol as solvent. The reaction was carried out under ultrasonic irradiation. The resulting terpenyl amidino pyrazoline was isolated after separation in a silica-gel chromatographic column in 86% of yield. The product structure was confirmed by the analysis of the high resolution mass, 1H and 13C-NMR spectra. The data was consistent with the expected structure. In summary, the method was efficient for the synthesis of a new hybrid terpenyl amidino pyrazolines under sonochemical conditions.

scholarly journals Ethyl 11a,12-Dihydrobenzo[b]benzo[5,6][1,4]oxazino[2,3-e][1,4]oxazine-5a(6H)-carboxylate

Molbank ◽  
10.3390/m1149 ◽  
2020 ◽  
Vol 2020 (3) ◽  
pp. M1149 ◽  
Author(s):  
Lidia S. Konstantinova ◽  
Mikhail A. Tolmachev ◽  
Vadim V. Popov ◽  
Oleg A. Rakitin
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Ir Spectroscopy ◽  
Elemental Analysis ◽  
13C Nmr ◽  
Heterocyclic System ◽  
High Resolution Mass Spectrometry ◽  
X Ray ◽  
Moderate Yield ◽  
Resolution Mass

The 11a,12-dihydrobenzo[b]benzo[5,6][1,4]oxazino[2,3-e][1,4]oxazine heterocyclic system has been used in the construction of heteropropellanes, which attracted much attention not only on the possible modification of drugs, but also for novel materials with unusual and important physical properties. In this communication, the reaction of ethyl 2-(hydroxyimino)propanoate 1 with disulfur dichloride and o-aminophenol, which gave ethyl 11a,12-dihydrobenzo[b]benzo[5,6][1,4]oxazino[2,3-e][1,4]oxazine-5a(6H)-carboxylate in moderate yield, was described. The structure of the newly synthesized compound was established by means of elemental analysis, high resolution mass-spectrometry, 1H, 13C NMR and IR spectroscopy, mass-spectrometry and X-ray analysis.

Synthesis of Four Eugenol Metabolites

2020 ◽  
Vol 17 ◽  
Author(s):  
Xixi Jia ◽  
Hao Zhou ◽  
Xiwang Liu ◽  
Jianyong Li
Keyword(s):  
High Resolution ◽  
1H Nmr ◽  
13C Nmr ◽  
Metabolic Study ◽  
Material Basis ◽  
High Resolution Mass ◽  
First Time ◽  
Aspirin Eugenol Ester ◽  
Resolution Mass

Abstract:: Four eugenol metabolites were concisely synthesized and their structures were confirmed by 1H-NMR, 13C-NMR and high resolution mass (HR-MS). Among them, the synthesis of eugenol-β-D-glucuronide (3) and eugenol sulfate (4) was reported for the first time. The successful synthesis of the four eugenol metabolites provide material basis to our further metabolic study of prodrug aspirin eugenol ester (AEE).

scholarly journals Naphthoquinones From Cultured Mycobiont of Marcelaria cumingii (Mont.) and Their Cytotoxicity

2019 ◽  
Vol 14 (12) ◽  
pp. 1934578X1988438 ◽  
Author(s):  
Suekanya Jarupinthusophon ◽  
Theerapat Luangsuphabool ◽  
Thammarat Aree ◽  
Thuc-Huy Duong ◽  
Kiattisak Lugsanangarm ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
High Resolution ◽  
Cell Lines ◽  
Methyl Ether ◽  
Mass Spectra ◽  
Inhibitory Concentration ◽  
Optical Rotation ◽  
Selective Inhibition ◽  
X Ray ◽  
Resolution Mass

Five naphthoquinones including 4 compounds with new absolute configurations, (–)-2' S-trypethelone methyl ether (1), (–)-2' S-8-methoxytrypethelone methyl ether (2), (–)-(2' S,3' S)-4'-hydroxytrypethelone (3), and (–)-(2' S,3' R)-4'-hydroxy-8-methoxy trypethelone methyl ether (5), together with a known compound, (–)-2' S-trypethelone (4), were isolated from cultured mycobiont of Marcelaria cumingii. These compounds were structurally elucidated by high-resolution mass spectra, nuclear magnetic resonance, circular dichroism, optical rotation, and single-crystal X-ray analysis. The cytotoxicity against several cancer cell lines of the isolated compounds were tested. (–)-2' S-Trypethelone methyl ether (1) showed selective inhibition of HCT116 and A549 cell lines with half-maximal inhibitory concentration values of 0.32 ± 0.03 and 1.05 ± 0.12 µM, respectively. The binding conformation and molecular interactions including the effect of substituent modification were also revealed.

scholarly journals Methyl (2E)-3-[3-Benzyl-2-(3-methoxy-3-oxoprop-1-yn-1-yl)-2-(1-naphthyl)imidazolidin-1-yl]acrylate

Molbank ◽  
10.3390/m1176 ◽  
2020 ◽  
Vol 2021 (1) ◽  
pp. M1176
Author(s):  
Alexandra S. Golubenkova ◽  
Nikita E. Golantsov ◽  
Leonid G. Voskressensky
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
1H Nmr ◽  
13C Nmr ◽  
Title Compound ◽  
High Resolution Mass Spectrometry ◽  
Domino Reaction ◽  
Methyl Propiolate ◽  
Ft Ir ◽  
Resolution Mass

Compounds with propargylamine moiety are useful synthetic precursors of several important classes of nitrogen-containing heterocycles. The title compound, methyl (2E)-3-[3-benzyl-2-(3-methoxy-3-oxoprop-1-yn-1-yl)-2-(1-naphthyl)imidazolidine-1-yl]acrylate, has been prepared by domino-reaction, employing easily available 1-benzyl-2-(1-naphthyl)-4,5-dihydro-1H-imidazole and methyl propiolate in a high 92% yield. The structure of title compound was determined using 1H-NMR, 13C-NMR, UV, FT-IR and HRMS (High-Resolution Mass Spectrometry).

scholarly journals The Quaternization Reaction of 5-O-Sulfonates of Methyl 2,3-o-Isopropylidene-β-D-Ribofuranoside with Selected Heterocyclic and Aliphatic Amines

Molecules ◽  
2020 ◽  
Vol 25 (9) ◽  
pp. 2161
Author(s):  
Barbara Dmochowska ◽  
Rafał Ślusarz ◽  
Jarosław Chojnacki ◽  
Justyna Samaszko-Fiertek ◽  
Janusz Madaj
Keyword(s):  
High Resolution ◽  
13C Nmr ◽  
Aromatic Amines ◽  
Ammonium Salts ◽  
Heterocyclic Aromatic Amines ◽  
X Ray Diffraction ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Micro Scale ◽  
New Compounds

The synthesis of N-((methyl 5-deoxy-2,3-O-isopropylidene-β-D-ribofuranoside)-5-yl)ammonium salts are presented. To determine the effect of the nucleophile type and outgoing group on the quaternization reaction, selected aliphatic and heterocyclic aromatic amines reacted with: methyl 2,3-O-isopropylidene-5-O-tosyl-β-D-ribofuranoside or methyl 2,3-O-isopropylidene-5-O-mesyl-β-D-ribofuranoside or methyl 2,3-O-isopropylidene-5-O-triflyl-β-D-ribofuranoside were performed on a micro scale. High-resolution 1H- and 13C-NMR spectral data for all new compounds were recorded. Additionally, the single-crystal X-ray diffraction analysis for methyl 2,3-O-isopropylidene-5-O-mesyl-β-D-ribofuranoside and selected in silico interaction models are reported.

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