Month: October 2022

Gao, Xinyue; Shi, Xiaoqing; Yang, Dianna; Jin, Hao; Zhou, Xinghua; Meng, Tianzi; Li, Xin; Jia, Zixing; Zhang, Xuewen; Wu, Zeyu; Wang, Chunnong; Zeng, Taining; Liu, Li; Ai, Chao; Zhu, Huajie published the artcile< Highly efficient axially biscarboline ethers as catalysts used in 1,2- and 1,4-transfer hydrogenations of ketimines and β-enamino esters>, Formula: C11H12O3, the main research area is arylaminopropenoate enantioselective transfer hydrogenation axial chiral catalyst; arylaminopropanoate ethyl stereoselective preparation; ketimine axial chiral catalyst enantioselective transfer hydrogenation; phenylalkylaniline stereoselective preparation.

A series of new axial chiral biscarboline ethers were synthesized using L-tryptophan amino acid after dehydrogenation and oxidations using m-CPBA. These diastereoisomers can be obtained by column chromatog. and used as catalysts in asym. hydrogenation reactions of β-enamine esters and ketimines. Chiral catalysts (R)- and (S)-I exhibited very high enantioselectivity in the reactions. For example, a high up to 98% ee was achieved in the enantioselective hydrogenations when only 1 mol% of catalyst was used.

Journal of Molecular Structure published new progress about Amino acid esters Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 94-02-0 belongs to class esters-buliding-blocks, and the molecular formula is C11H12O3, Formula: C11H12O3.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Zhang, Sha; Jiang, Mingchen; Yan, Shuxia; Liang, Miaomiao; Wang, Wei; Yuan, Bin; Xu, Qiuyue published the artcile< Network pharmacology-based, experimental identification of the effects of paeoniflorin on major depressive disorder>, Application of C19H34O2, the main research area is major depressive disorder paeoniflorin; experimental verification; major depressive disorder; network pharmacology; paeoniflorin; treatment targets.

Major depressive disorder (MDD) is one of the most common psychiatric disorders, the diagnosis, treatment of MDD are major clin. issues. However, there is a lack of effective biomarkers, drugs diagnosis, therapeutics of MDD. In the present study, bioinformatics anal. combined with an exptl. verification strategy was used to identify biomarkers, paeoniflorin targets for MDD diagnosis, treatment. Based on network pharmacol., we obtained potential targets, pathways of paeoniflorin as an antidepressant through multiple databases. We then constructed a protein-protein interaction network, performed enrichment analyses. According to the results, we performed in vivo, in vitro exptl. validation. The results showed that paeoniflorin may exert an antidepressant effect by regulating cell inflammation, synaptic function, NF-κB signaling pathway, intestinal inflammation. NPM1, HSPA8, HSPA5, HNRNPU, TNF are the targets of paeoniflorin treatment. In addition, we demonstrated that paeoniflorin inhibits inflammatory cytokine production via the p38MAPK/NF-κB pathway, has neuroprotective effects on the synaptic structure. Our findings provide valuable evidence for the diagnosis, treatment of MDD.

Frontiers in Pharmacology published new progress about Antidepressants. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Application of C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Eduful, Benjamin J.; O’Byrne, Sean N.; Temme, Louisa; Asquith, Christopher R. M.; Liang, Yi; Picado, Alfredo; Pilotte, Joseph R.; Hossain, Mohammad Anwar; Wells, Carrow I.; Zuercher, William J.; Catta-Preta, Carolina M. C.; Zonzini Ramos, Priscila; Santiago, Andre de S.; Counago, Rafael M.; Langendorf, Christopher G.; Nay, Kevin; Oakhill, Jonathan S.; Pulliam, Thomas L.; Lin, Chenchu; Awad, Dominik; Willson, Timothy M.; Frigo, Daniel E.; Scott, John W.; Drewry, David H. published the artcile< Hinge Binder Scaffold Hopping Identifies Potent Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CAMKK2) Inhibitor Chemotypes>, HPLC of Formula: 623-50-7 , the main research area is CAMKK2 inhibitor chemotype probe signaling.

CAMKK2 is a serine/threonine kinase and an activator of AMPK whose dysregulation is linked with multiple diseases. Unfortunately, STO-609, the tool inhibitor commonly used to probe CAMKK2 signaling, has limitations. To identify promising scaffolds as starting points for the development of high-quality CAMKK2 chem. probes, we utilized a hinge-binding scaffold hopping strategy to design new CAMKK2 inhibitors. Starting from the potent but promiscuous disubstituted 7-azaindole GSK650934, a total of 32 compounds, composed of single-ring, 5,6-, and 6,6-fused heteroaromatic cores, were synthesized. The compound set was specifically designed to probe interactions with the kinase hinge-binding residues. Compared to GSK650394 and STO-609, 13 compounds displayed similar or better CAMKK2 inhibitory potency in vitro, while compounds 13g and 45 had improved selectivity for CAMKK2 across the kinome. Our systematic survey of hinge-binding chemotypes identified several potent and selective inhibitors of CAMKK2 to serve as starting points for medicinal chem. programs.

Journal of Medicinal Chemistry published new progress about Crystal structure. 623-50-7 belongs to class esters-buliding-blocks, and the molecular formula is C4H8O3, HPLC of Formula: 623-50-7 .

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Lloyd, David G.; Hughes, Rosario B.; Zisterer, Daniela M.; Williams, D. Clive; Fattorusso, Caterina; Catalanotti, Bruno; Campiani, Giuseppe; Meegan, Mary J. published the artcile< Benzoxepin-Derived Estrogen Receptor Modulators: A Novel Molecular Scaffold for the Estrogen Receptor>, SDS of cas: 112-63-0, the main research area is benzoxepin derivative estrogen receptor modulator antitumor breast cancer.

The authors present and examine the efficacy of a novel benzoxepin-based scaffold for modulation of the human estrogen receptor. Receptor tolerance of this new mol. scaffold is examined through presentation of exptl. determined antiproliferative effects on human MCF-7 breast tumor cells and measured binding affinities. The effect of functional group substitution on the benzoxepin scaffold is explored through a brief computational structure-activity relationship investigation with mol. simulation.

Journal of Medicinal Chemistry published new progress about Antitumor agents. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, SDS of cas: 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

He, Chunxian; Preiss, Laura; Wang, Bin; Fu, Lei; Wen, Hui; Zhang, Xiang; Cui, Huaqing; Meier, Thomas; Yin, Dali published the artcile< Structural Simplification of Bedaquiline: the Discovery of 3-(4-(N,N-Dimethylaminomethyl)phenyl)quinoline-Derived Antitubercular Lead Compounds>, Category: esters-buliding-blocks, the main research area is quinoline dimethylaminomethyl phenyl preparation antitubercular activity; ATP synthase; Mycobacterium tuberculosis; bedaquiline; multidrug resistance; pulmonary tuberculosis.

Bedaquiline (BDQ) is a novel and highly potent last-line antituberculosis drug that was approved by the US FDA in 2013. Owing to its stereo-structural complexity, chem. synthesis and compound optimization are rather difficult and expensive. This study describes the structural simplification of bedaquiline while preserving antitubercular activity. The compound’s structure was split into fragments and reassembled in various combinations while replacing the two chiral carbon atoms with an achiral linkage instead. Four series of analogs were designed; these candidates retained their potent antitubercular activity at sub-microgram per mL concentrations against both sensitive and multidrug-resistant (MDR) Mycobacterium tuberculosis strains. Six out of the top nine MIC-ranked candidates were found to inhibit mycobacterial ATP synthesis activity with IC50 values between 20 and 40 μm, one had IC50>66 μm, and two showed no inhibition, despite their antitubercular activity. These results provide a basis for the development of chem. less complex, lower-cost bedaquiline derivatives and describe the identification of two derivatives with antitubercular activity against non-ATP synthase related targets.

ChemMedChem published new progress about ATPase inhibitors. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Category: esters-buliding-blocks.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Wenkert, Ernest; Chang, Ching-Jer; Chawla, H. P. S.; Cochran, David W.; Hagaman, Edward W.; King, James C.; Orito, Kazuhiko published the artcile< General methods of synthesis of indole alkaloids. 14. Short routes of construction of yohimboid and ajmalicinoid alkaloid systems and their carbon-13 nuclear magnetic resonance spectral analysis>, Computed Properties of 33402-75-4, the main research area is akuammigine synthesis; alstonine tetrahydro synthesis; pseudoyohimbone synthesis; ajmalicine synthesis; indole alkaloid synthesis; configuration indole alkaloid; NMR carbon 13 alkaloid; yohimboid synthesis; ajmalicinoid synthesis.

Conceptually new schemes of synthesis of indole alkaloids are introduced. The yohimboid ring system is constructed by the sequential treatment of 1-tryptophyl-3-(β-oxobutyl)pyridinium bromide with base and acid. Hydrogenation of the product yields (±)-pseudoyohimbone (I). The ajmalicinoid ring system is formed by the exposure of 1-tryptophyl-3-acetylpyridinium bromide to NaCH(CO2Et)2 and then to acid, followed by hydrogenation. Subsequent reduction of dehydration of the products gives the racemates of the alkaloids tetrahydroalstonine (3α,20α-II), akuammigine (3β,20α-II) and isomers of ajmalicine (3α,20β-II). Complete C shift analyses of yohimboid and ajmalicinoid alkaloids of normal, pseudo, allo, and epiallo configuration were executed. Shifts of specific C are of stereochem. diagnostic value. A general shielding γ effect is observed for the interaction of C-H bonds with spatially rigid and directed electron pair orbitals.

Journal of the American Chemical Society published new progress about Alkaloids. 33402-75-4 belongs to class esters-buliding-blocks, and the molecular formula is C8H9NO2, Computed Properties of 33402-75-4.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Sui, Meng; Chen, Yong; Li, Fashe; Wang, Wenchao; Shen, Jiaxu published the artcile< Study on the mechanism of auto-oxidation of Jatropha biodiesel and the oxidative cleavage of C-C bond>, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is biodiesel methyl linoleate hexanal oxidation Jatropha.

Jatropha biodiesel was obtained according to the continuous preparation process which included vapor esterification – transesterification – methanol steam distillation Accelerated oxidation of small Jatropha biodiesel was obtained by the Rancimat method. GC-MS and liquid phase micro-extraction were used to study and analyze the components in the oxidation process of Jatropha curcas biodiesel. The electronic effects of the related reactants and products were calculated by d. functional theory, followed by the deduction of the related chem. reaction paths. Exptl. investigation shows that Me linoleate is the main factor affecting the oxidation stability of the Jatropha biodiesel. The main volatile products at the initial stages of the oxidation of Me linoleate are hexanal, Me octanoate, styrene, and 2-heptenal. The cis/trans-3-octyl-oxiranyl octanoic acid Me ester (18.03% yield) is produced by the reaction of peroxy acid and Me oleate during the oxidation of Me oleate. The hydrogen extraction reaction is difficult to occur, and the oxidation reaction energy barrier is relatively high due to the relatively large bond energy of the C-H bond in the Me stearate mol. In this manuscript, the auto-oxidation mechanism of the biodiesel fatty acid Me esters at the initial stage of oxidation, the path of oxidative cleavage of the C-C bond of Jatropha biodiesel and the formation process of ethylene oxide structure are obtained through DFT calculation and anal. of the oxidation products.

Fuel published new progress about Biodiesel fuel. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Yang, Jun; Zhu, Shengqing; Wang, Fang; Qing, Feng-Ling; Chu, Lingling published the artcile< Silver-Enabled General Radical Difluoromethylation Reaction with TMSCF2H>, Computed Properties of 151259-38-0, the main research area is silver mediated oxidative difluoromethylation styrene vinyl trifluoroborate TMSCF2H; regioselective synthesis; alkenes; difluoromethylation; heteroarenes; radical fluoroalkylation; silver.

A silver-mediated oxidative difluoromethylation of styrenes and vinyl trifluoroborates with TMSCF2H is reported for the first time. This method enables direct and facile access to CF2H-alkenes from abundant alkenes with excellent functional-group compatibility. Moreover, this Ag/TMSCF2H protocol could further enable a series of radical difluoromethylation reactions of a wide array of substrates, offering a generic and complementary platform for the construction of diversified C-CF2H bonds.

Angewandte Chemie, International Edition published new progress about Alkenes Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 151259-38-0 belongs to class esters-buliding-blocks, and the molecular formula is C11H19NO2, Computed Properties of 151259-38-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Wang, Xiaoqin; Zhu, Derong; He, Minghua published the artcile< Study on synthesis of drug intermediates (S)-3-hydroxytetrahydrofuran>, Computed Properties of 617-55-0, the main research area is hydroxytetrahydrofuran synthesis malic acid drug intermediate esterification reduction cyclization.

(S)-3-hydroxytetrahydrofuran was synthesized from L-malic acid by esterification, reduction, and cyclization. The chem. structure of the target compound was identified by element anal., IR, NMR and MS spectra. The total yield and the purity of the product were 41% and 99.2%, and the optical purity was 95.8%. This optimal synthetic procedure with lower cost and mild reaction conditions is worthy to have a further pilot manufacture

Huaxue Yanjiu Yu Yingyong published new progress about Cyclization. 617-55-0 belongs to class esters-buliding-blocks, and the molecular formula is C6H10O5, Computed Properties of 617-55-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Yang, Lyu; Chen, Yanlu; Lin, Leyu; Schlarb, Alois K.; Li, Yue; Shi, Xinyan published the artcile< Architecture of covalent bonds between filament layers to enhance performance of 3D printing biodegradable polymer blends>, Synthetic Route of 112-63-0, the main research area is biodegradable polymer blend three dimensional printing covalent bond filament.

Generally, the filament layer adhesion in articles 3D printed by Fused Deposition Modeling (FDM, one of 3D printing method) is completely provided by the diffusion and entanglement of mol. chains between adjacent layers. However, the poor layer adhesion and strong anisotropy in FDM due to the difficult movement of polymer chains and the complex thermal history during 3D printing have turned to be the main factors restricting the development of FDM. In this paper, poly (lactic acid)/poly (butylene adipate terephthalate)/poly (lactic acid) grafted glycidyl methacrylate biodegradable blend (PLA/PBAT/PLA-g-GMA, PLA-g-GMA was a self-made compatibilizer) was used as the matrix. A low mol. weight three-armed PLA (noted as U-PLA) was synthesized by ring opening polymerization of lactide which was initiated by trimethylolpropane (TMP) and end capping with double bonds. Then, U-PLA and phenylbis (2,4,6-trimethylbenzoyl) phosphine oxide (XBPO) was added in the matrix. The rheol. results found that U-PLA acted as a low mol. weight plasticizer to promote the fluidity of the matrix during 3D printing process. On the other hand, compared with polymer chains in matrix, U-PLA was more prone to cross interlayer motion, resulting in stronger phys. entanglements. With UV irradiation, XBPO was triggered to release free radicals and initiated crosslinking at terminal double bonds of U-PLA which rich concentrated between adjacent layers. Mol. dynamics and exptl. results showed that with increase of U-PLA, the interlayer bonding strength of FDM specimens increased significantly. The maximum tensile strength of 3D printing specimens increased by 82.5% (printing direction at 90°). This work clearly showed that with UV irradiation covalent bonds were successfully architected between filament layers of FDM specimens.

Polymer Testing published new progress about Biodegradable plastics. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Synthetic Route of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics