scholarly journals N-[2-(1H-Indol-3-yl)-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)ethyl]-4-methylbenzenesulfonamide

Molbank ◽  
10.3390/m1008 ◽  
2018 ◽  
Vol 2018 (3) ◽  
pp. M1008
Author(s):  
Nikil Purushotham ◽  
Boja Poojary
Keyword(s):  
Mass Spectrometry ◽  
Mycobacterium Tuberculosis ◽  
Potassium Hydroxide ◽  
Inhibitory Action ◽  
13C Nmr Spectroscopy ◽  
Enoyl Reductase ◽  
1H And 13C Nmr ◽  
Ft Ir ◽  
Non Covalent Interactions ◽  
Covalent Interactions

N-[1-Hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide (1) on cyclization with carbon disulfide in ethanolic potassium hydroxide affords N-[2-(1H-indol-3-yl)-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)ethyl]-4-methylbenzenesulfonamide (2) in 84% yield. The structure of compound 2 was supported by mass spectrometry, FT-IR and 1H- and 13C-NMR spectroscopy. To investigate the potential of compound 2 to act as antitubercular agent, it was docked against the enoyl reductase (InhA) enzyme of Mycobacterium tuberculosis. The docking pose and non-covalent interactions gave insights on its plausible inhibitory action.

scholarly journals 4-[(3,4-Dimethoxybenzylidene)amino]-5-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Molbank ◽  
10.3390/m1055 ◽  
2019 ◽  
Vol 2019 (1) ◽  
pp. M1055
Author(s):  
Soukhyarani Nayak ◽  
Boja Poojary
Keyword(s):  
Mass Spectrometry ◽  
Inhibitory Action ◽  
Noncovalent Interactions ◽  
Catalytic Amount ◽  
13C Nmr Spectroscopy ◽  
Target Compound ◽  
Solid Product ◽  
1H And 13C Nmr ◽  
Elemental Analyses ◽  
Ft Ir

4-Amino-5-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (1) upon treatment with 3,4-dimethoxybenzaldehyde in 10 mL of absolute ethanol in the presence of a catalytic amount of acetic acid produced the target compound 4-[(3,4-dimethoxybenzylidene)amino]-5-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (2) in 80% yield. The obtained solid product was recrystallized from ethanol. The compound was characterized by elemental analyses, mass spectrometry, FT-IR, 1H and 13C-NMR spectroscopy. To study the binding interactions of the compound with receptor, it was docked with the human prostaglandin reductase (PTGR2). The docking pose and noncovalent interactions gave insights into its plausible inhibitory action.

scholarly journals (2S,3R,6R)-2-[(R)-1-Hydroxyallyl]-4,4-dimethoxy-6-methyltetrahydro-2H-pyran-3-ol

Molbank ◽  
10.3390/m1140 ◽  
2020 ◽  
Vol 2020 (2) ◽  
pp. M1140
Author(s):  
Jack Bennett ◽  
Paul Murphy
Keyword(s):  
Mass Spectrometry ◽  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
13C Nmr ◽  
Conjugate Addition ◽  
13C Nmr Spectroscopy ◽  
One Pot ◽  
1H And 13C Nmr ◽  
Esi Mass Spectrometry ◽  
The One

(2S,3R,6R)-2-[(R)-1-Hydroxyallyl]-4,4-dimethoxy-6-methyltetrahydro-2H-pyran-3-ol was isolated in 18% after treating the glucose derived (5R,6S,7R)-5,6,7-tris[(triethylsilyl)oxy]nona-1,8-dien-4-one with (1S)-(+)-10-camphorsulfonic acid (CSA). The one-pot formation of the title compound involved triethylsilyl (TES) removal, alkene isomerization, intramolecular conjugate addition and ketal formation. The compound was characterized by 1H and 13C NMR spectroscopy, ESI mass spectrometry and IR spectroscopy. NMR spectroscopy was used to establish the product structure, including the conformation of its tetrahydropyran ring.

scholarly journals Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and Molecular docking study

Heliyon ◽  
2021 ◽  
pp. e08204
Author(s):  
Mouna Medimagh ◽  
Noureddine Issaoui ◽  
Sofian Gatfaoui ◽  
Silvia Antonia Brandán ◽  
Omar Al-Dossary ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Ir Spectrum ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Ft Ir ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Electrospray mass spectrometry for the study of the non-covalent interactions of porphyrins and duplex desoxyribonucleotides

2009 ◽  
Vol 13 (04n05) ◽  
pp. 518-523 ◽  
Author(s):  
Catarina I.V. Ramos ◽  
M. Graça Santana-Marques
Keyword(s):  
Mass Spectrometry ◽  
Electrospray Mass Spectrometry ◽  
Dna Duplexes ◽  
Cationic Porphyrins ◽  
Non Covalent Interactions ◽  
The University ◽  
Covalent Interactions

An overview of the use of electrospray mass spectrometry for the study of non-covalent interactions of cationic porphyrins and small DNA duplexes, highlighting the work developed in the Mass Spectrometry Laboratory of the University of Aveiro, is presented here.

scholarly journals Spectroscopic (FT-IR, FT-Raman, and 13C SS-NMR) and quantum chemical investigations to provide structural insights into nitrofurantoin–4-hydroxybenzoic acid cocrystals

2019 ◽  
Vol 43 (18) ◽  
pp. 7136-7149 ◽  
Author(s):  
Anuradha Shukla ◽  
Eram Khan ◽  
MHD. Bashir Alsirawan ◽  
Rajorshi Mandal ◽  
Poonam Tandon ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Molecular Geometry ◽  
Hydroxybenzoic Acid ◽  
Ft Ir ◽  
Non Covalent Interactions ◽  
The Stability ◽  
Covalent Interactions ◽  
Structural Insights ◽  
Ft Raman

Non-covalent interactions contribute considerably to the stability of cocrystals and have appreciable effects on their molecular geometry as well.

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