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Chemistry is traditionally divided into organic and inorganic chemistry. The former is the study of compounds containing at least one carbon-hydrogen bonds. 13734-41-3, Name is Boc-Val-OH, molecular formula is C10H19NO4, belongs to amides-buliding-blocks compound, is a common compound. In a patnet, author is Neto, Ana S., once mentioned the new application about 13734-41-3, Name: Boc-Val-OH.

A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack

In the present work, the fast amide bond cleavage of [3-((1R,5S,7s)-3-azabicyclo[3.3.1]nonane-7-carbonyl)-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (bi-ATDO)], through an intramolecular nucleophilic attack of an amine group is evaluated. First, six possible peptide bond cleavage mechanisms, two of them including a water molecule, are described at the omega B97XD/6-311 + G(d,p)//MP2/6-311 + G(d,p) level of theory. The reaction consisting of an intramolecular nitrogen nucleophilic attack followed by a proton transfer and the amide bond cleavage is determined as the most favorable mechanism. The activation free energy computed for the latter is 20.5 kcal mol(-1), which agrees with the reported experimental result of 24.8 kcal mol(-1). Inclusion of a water molecule to assist the first step of the reaction results in an activation free energy increase of about 17 kcal mol(-1). All the steps in the most favorable mechanism are studied more in detail employing intrinsic reaction coordinate as well as the reaction force and reaction electronic flux analysis.

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Mass spectrometry-based metabolomics approach to reveal differential compounds in pufferfish soups: Flavor, nutrition, and safety

Some Eastern Asian countries deem pufferfish – especially its muscle – a culinary delight. Herein, molecular mass fingerprinting of soups prepared by Takifugu fiavidus, Takifugu obscurus and Takifugu rubripes was established via matrix-assisted laser desorption/ionization – mass spectrometry (MALDI MS). Soup samples were directly analyzed by MALDI MS to collect mass spectra within 0-700 Da in a quick way, followed by principal component analysis to distinguish the different soups and to find out the distinctive compounds among the soups. High performance liquid chromatography – tandem MS (HPLC-MS/MS) was applied to identify the compounds. Nineteen compounds were identified from the HPLC-MS/MS data by using METLIN database. Through literature mining, we found that these compounds are closely related to the flavor, nutrition, and safety of pufferfish soups. This method can also be used as a facile way to distinguish between different pufferfish fillets when morphological characters have been damaged or destroyed.

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Ultrasound assisted, VOSO4 catalyzed synthesis of 4-thiazolidinones: Antimicrobial evaluation of indazole-4-thiazolidinone derivatives

A simple and expedient multicomponent protocol was developed to synthesize 4-thiazolidinones by employing VOSO4 as a catalyst under ultrasonic irradiation. The significant features of this protocol includes shorter reaction time, high yields, low catalyst loading, and also the catalyst can be recovered and reused up to next four cycles without significant loss in catalytic activity. All the synthesized novel indazole compounds were evaluated for their antibacterial and anti-biofilm activities. Compounds 9n, 90 and 9q showed promising activity (MIC value of 3.9 mu g/mL) against K. planticola (MTCC 530). They also exhibited significant bactericidal activity against K. planticola (MTCC 530) (MBC value of 15.6 mu g/mL). Additionally, 9n, 90 and 9q inhibited biofilm formation (IC50 values ranging between 20.28-20.79 mu g/mL) in this organism. (C) 2017 Elsevier Ltd. All rights reserved.

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Raman spectral discrimination in human liquid biopsies of oesophageal transformation to adenocarcinoma

The aim of this study was to determine whether Raman spectroscopy combined with chemometric analysis can be applied to interrogate biofluids (plasma, serum, saliva and urine) towards detecting oesophageal stages through to oesophageal adenocarcinoma [normal/squamous epithelium, inflammatory, Barrett’s, low-grade dysplasia, high-grade dysplasia and oesophageal adenocarcinoma (OAC)]. The chemometric analysis of the spectral data was performed using principal component analysis, successive projections algorithm or genetic algorithm (GA) followed by quadratic discriminant analysis (QDA). The genetic algorithm quadratic discriminant analysis (GA-QDA) model using a few selected wavenumbers for saliva and urine samples achieved 100% classification for all classes. For plasma and serum, the GA-QDA model achieved excellent accuracy in all oesophageal stages (>90%). The main GA-QDA features responsible for sample discrimination were: 1012 cm(-1) (CO stretching of ribose), 1336 cm(-1) (Amide III and CH2 wagging vibrations from glycine backbone), 1450 cm(-1) (methylene deformation) and 1660 cm(-1) (Amide I). The results of this study are promising and support the concept that Raman on biofluids may become a useful and objective diagnostic tool to identify oesophageal disease stages from squamous epithelium to OAC.

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Activated potassium ions as CO2 carriers for PEBAX-5513/KBF4 composite membranes

This study showed that potassium tetrafluoroborate (KBF4) could be used as a carrier to facilitate the transport of CO2. A polymer electrolyte membrane was prepared by incorporating KBF4 into poly (ether-block-amide) (PEBAX-5513) with a flexible PE group. The prepared PEBAX-5513/KBF4 electrolyte membrane exhibited CO2 separation performance that was improved by nine times compared to pure PEBAX-5513 and by about seven times compared to a PVP/KF electrolyte membrane. The membrane exhibited a selectivity of 27.9. This improved separation performance increased the transport of CO2 owing to the reversible interaction of the dissociated potassium ions with CO2 molecules. The dissociation of potassium ions upon thermal treatment of the material was confirmed by Fourier transform Raman spectroscopy, and the selective layer in which the separation mechanism was generated was confirmed by scanning electron microscopy.

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Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics, 13734-41-3, Name is Boc-Val-OH, SMILES is CC(C)[C@H](NC(OC(C)(C)C)=O)C(O)=O, belongs to amides-buliding-blocks compound. In a document, author is Li, Cheng-Ji, introduce the new discover, Recommanded Product: 13734-41-3.

CuO-catalyzed conversion of arylacetic acids into aromatic nitriles with K4Fe(CN)(6) as the nitrogen source

Readily available CuO was demonstrated to be effective as the catalyst for the conversion of arylacetic acids to aromatic nitriles with non-toxic and inexpensive K4Fe(CN)(6) as the nitrogen source via the complete cleavage of the C N triple bond. The present method allowed a series of arylacetic acids including phenylacetic acids, naphthaleneacetic acids, 2-thiopheneacetic acid and 2-furanacetic acid to be converted into the targeted products in low to high yields.

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Melonoside B and Melonosins A and B, Lipids Containing Multifunctionalized omega-Hydroxy Fatty Acid Amides from the Far Eastern Marine Sponge Melonanchora kobjakovae

Melonoside B (1) and melonosins B (2) and A (3), new lipids based on polyoxygenated fatty acid amides, and known melonoside A (4) were isolated from two different collections of the marine sponge Melonanchora kobjakovae. The structures of these compounds, including their absolute configurations, were established using detailed analysis of 1D and 2D NMR, ECD, and mass spectra as well as chemical transformations. Melonosins 2 and 3 inhibit AP-1- and NF-kappa B-dependent transcriptional activities in JB6 Cl41 cells at noncytotoxic concentrations, demonstrating potential cancer preventive activity.

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Related Products of 13734-41-3, The transformation of simple hydrocarbons into more complex and valuable products via catalytic C¨CH bond functionalisation has revolutionised modern synthetic chemistry. 13734-41-3, Name is Boc-Val-OH, SMILES is CC(C)[C@H](NC(OC(C)(C)C)=O)C(O)=O, belongs to amides-buliding-blocks compound. In a article, author is Supraja, N., introduce new discover of the category.

Bioactivity assessment of ethanolic extracts from Theobroma cacao and Cola spp. wastes after solid state fermentation by Pleurotus ostreatus and Calocybe indica

The use of agro-industrial residues for production of bio-functional products has aroused the interest of scientists as a positive step towards ecological sustainable. In this study, Pleurotus ostreatus or Calocybe indica was used in solitary and were combined in solid state fermentation to improve bioactivities of extracts from cocoa pod husk (CPH) and kolanut pod (KP). The bioactive compounds in extracts were revealed using Gas chromatography-mass spectrometry (GCMS). Phenolic and flavonoid contents of studied extracts were within 34.80-56.9 mg/g Gallic acid equivalent and 11.50-31.5 mg/g Quercertin equivalent, respectively. Extracts from unfermented and fermented pods of Theobroma cacao and Cola spp. displayed notable antimicrobial activity against indicator microorganisms with zones of inhibition ranged from 5.0 to 18.0 mm. Minimum inhibitory concentration of the extracts against microorganisms ranged from 2.5 to 10.0 mg/ml. IC50 of extracts against free radicals ranged from 0.3 to 1.7 mg/ml, 0.4-1.7 mg/ml and 0.4-1.8 mg/ml for DPPH, Fe and OH-, respectively. Some of bioactive compounds identified using GCMS were phenol, glycerine, pimelic ketone, D-ribonic acid, methyl myristate, palmitic acid methyl ester, oleic acid ethyl ester, lauramide, oleic acid amide, 1,2-cyclododecanediol, resorcinol, phytol and others. The bioactivities of extracts from unfermented and fermented CPH and KP can be attributed to the presence of assorted bioactive compounds, which can be exploited as antimicrobial, antioxidant, anti-inflammatory, immunomodulatory, antitumor promoting agents and therefore, useful for production of functional foods, pharmaceuticals, and cosmetics.

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The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. Safety of Boc-Val-OH, 13734-41-3, Name is Boc-Val-OH, SMILES is CC(C)[C@H](NC(OC(C)(C)C)=O)C(O)=O, in an article , author is Yoon Lee, Chang, once mentioned of 13734-41-3.

Metal-free Deoxygenative 2-Amidation of Quinoline N-oxides with Nitriles via a Radical Activation Pathway

A metal-, base- and reductant-free approach for the efficient synthesis of various N-acylated 2-aminoquinolines was reported. In this work, readily available nitriles are used as the amide source, and methyl carbazate as both the radical activating reagent and oxygen source. This is the first report on the ester-radical-activated highly regioselective addition of nitriles to quinolone N-oxides. This procedure is expected to complement the current methods for functionalization of N-oxides via an electrophilic activation mechanism.

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Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations

Our OPLS-2009IL force field parameters (J. Chem. Theory Comput. 2009, 5, 1038-1050) were originally developed and tested on 68 unique ionic liquids featuring the 1-alkyl-3-methylimidazolium [RMIM], N-alkylpyridinium [RPyr], and choline cations. Experimental validation was limited to densities and a few, largely conflicting, heat of vaporization (Delta H-vap) values reported in the literature at the time. Owing to the use of Monte Carlo as our sampling technique, it was also not possible to investigate the reproduction of dynamics. The [RMIM] OPLS-2009IL parameters have been revisited in this work and adapted for use in molecular dynamics (MD) simulations. In addition, new OPLS-AA parameters have been developed for multiple anions, i.e., AlCl4-, BF4 (_) ,Br- , Cl- , NO3- , PF6- , acetate, benzoate bis(pentafluoroethylsulfonyl)amide, bis(trifluoroethylsulfonyl)amide, dicyanamide, formate, methylsulfate, perchlorate, propanoate, thiocyanate, tricyanomethanide, and trifluoromethanesulfonate. The computed solvent densities, heats of vaporization, viscosities, diffusion coefficients, heat capacities, surface tensions, and other relevant solvent data compared favorably with experiment. A charge scaling of +/- 0.8 e was also investigated as a means to mimic polarization and charge transfer effects. The 0.8-scaling led to significant improvements for Delta H-vap, surface tension, and self-diffusivity; however, a concern when scaling charges is the potential degradation of local intermolecular interactions at short ranges. Radial distribution functions (RDFs) were used to examine cation-anion interactions when employing 0.8*OPLS-2009IL and the scaled force field accurately reproduced RDFs from ab initio MD simulations.

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