Category: alcohols-buliding-blocks

Giastas, Petros published the artcileHigh-resolution crystal structure of endoplasmic reticulum aminopeptidase 1 with bound phosphinic transition-state analogue inhibitor, Name: (S)-2-hydroxysuccinic acid, the main research area is endoplasmic reticulum aminopeptidase 1 ERAP1 crystal structure.

Endoplasmic reticulum aminopeptidase 1 (ERAP1) is an intracellular enzyme that helps generate peptides presented by Major Histocompatibility Complex Class I (MHC class I) mols. and is an emerging target for immunotherapy applications. Despite almost two decades of research on ERAP1, lack of high-resolution crystal structures has hampered drug-development efforts. By optimizing the protein construct, we obtained a high-resolution (1.60 Å) crystal structure of the closed-conformation of ERAP1 with a potent phosphinic pseudopeptide inhibitor bound in its active site. The structure provides key insight on the mechanism of inhibition as well as selectivity toward homologous enzymes and allows detailed mapping of the internal cavity of the enzyme that accommodates peptide-substrates. Bis-tris propane and malic acid mols., found bound in pockets in the internal cavity, reveal potential druggable secondary binding sites. The ability to obtain high-resolution crystal structures of ERAP1 removes a major bottleneck in the development of compounds that regulate its activity and will greatly accelerate drug-discovery efforts.

ACS Medicinal Chemistry Letters published new progress about Crystal structure. 97-67-6 belongs to class alcohols-buliding-blocks, name is (S)-2-hydroxysuccinic acid, and the molecular formula is C4H6O5, Name: (S)-2-hydroxysuccinic acid.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Lin, Qianming published the artcileKinetic trapping of 3D-printable cyclodextrin-based poly(pseudo)rotaxane networks, HPLC of Formula: 7575-23-7, the main research area is cyclodextrin polypseudo rotaxane network three dimensional printing.

Synthetically trapping kinetically varied (super)structures of mol. assemblies and amplifying them to the macroscale is a promising, yet challenging, approach for the advancement of meta-stable materials. Here, we demonstrated a concerted kinetic trapping design to timely resolve a set of transient polypseudorotaxanes in solution and harness a crop of them via micro-crystallization By installing stopper or speed bump moieties on the polymer axles, meta-stable polypseudorotaxanes with segmented cyclodextrin blocks were hierarchically amplified into crystalline networks of different crosslinking densities at mesoscale and viscoelastic hydrogels with 3D-printability in bulk. We demonstrated simultaneous 3D-printing of two polypseudorotaxane networks from one reactive ensemble and their conversion to heterogeneous polyrotaxane monoliths. Spatially programming the macroscale shapes of these heterogeneous polyrotaxanes enabled the construction of moisture-responsive actuators, in which the shape morphing originated from the different numbers of cyclodextrins interlocked in these polyrotaxane networks.

Chem published new progress about Crystal structure. 7575-23-7 belongs to class alcohols-buliding-blocks, name is Pentaerythritol tetra(3-mercaptopropionate), and the molecular formula is C17H28O8S4, HPLC of Formula: 7575-23-7.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Li, Jing published the artcileN-donor ligand supported “”ReO2+””: a pre-catalyst for the deoxydehydration of diols and polyols, Name: 3-Pentanol, the main research area is ligand supported rhenium oxide catalyst diol polyol deoxydehydration.

A selected number of tetradentate N2Py2 ligand-supported ReO2+ complexes and a monodentate pyridine-supported ReO2+ complex have been investigated as catalysts for the deoxydehydration (DODH) of diols and polyols. In situ 1H NMR experiments showed that these N-donor ligand-supported ReO2+ complexes are only the pre-catalyst of the DODH reaction. Treatment of (N2Py2) ReO2+ with an excess amount of water generates an active species for DODH catalysis; use of the Re-product of this reaction shows a much shorter induction period compared to the pristine complex. No ligand is coordinated to the “”water-treated”” complex indicating that the real catalyst is formed after ligand dissociation IR anal. suggested this catalyst to be a rhenium-oxide/hydroxide oligomer. The monodentate pyridine ligand is much easier to dissociate from the metal center than a tetradentate N2Py2 ligand, which makes the Py4ReO2+ -initiated DODH reaction more efficient. For the Py4ReO2+ -initiated DODH of diols and biomass-based polyols, both PPh3 and 3-pentanol could be used as a reductant. Excellent olefin yields are achieved.

Catalysts published new progress about Crystal structure. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Name: 3-Pentanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Fischer, Pauline published the artcileSynthesis and Structural Elucidation of 1,2-Disubstituted 3-Fluoropiperidines, Application of Benzyl (5-hydroxypentyl)carbamate, the main research area is disubstituted fluoropiperidine preparation diastereoselective crystal structure mol.

This work described details of the reaction between Selectfluor and a series of 1-carbonyloxy and 1-sulfonyl 2-piperidines in order to generate 3-fluoro-2-methoxypiperidines I [R = Boc, Fmoc, Ts, etc.]. Their subsequent reaction with allyltrimethylsilane, in the presence of BF3 and TiCl4 was then reported. Studies involving a combination of single-crystal X-ray crystallog. and NMR spectroscopy indicated that the allylation process was cis-selective for both carbamate and sulfonamide variants and that optimal levels of diastereoselectivity were obtained using the N-2-nitrobenzene sulfonyl group. In this manner, the synthesis of a series of 2-allyl 3-fluoro-substituted piperidines II was achieved. The conversion of both the cis and trans-N-tosyl adducts II [R = Ts] into 3-fluorinated analogs of the natural products pelletierine and coniine was subsequently detailed.

European Journal of Organic Chemistry published new progress about Crystal structure. 87905-98-4 belongs to class alcohols-buliding-blocks, name is Benzyl (5-hydroxypentyl)carbamate, and the molecular formula is C13H19NO3, Application of Benzyl (5-hydroxypentyl)carbamate.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Huang, Xiaoping published the artcileSynthesis, characterization and SOD activity of bisbenzimidazole-based copper(II) complexes, Name: 2,2′-Oxydiacetic acid, the main research area is copper benzimidazole complex preparation crystal structure DFT; cyclic voltammetry SOD mimic activity copper benzimidazole complex.

Three bisbenzimidazole-copper(II) coordination complexes, [Cu(MIDB)(NO3)(CH3OH)](NO3) (1), [Cu(MIDB)(H2O)2](NO3)2 (2), and [Cu(ODB)2](ClO4)2 (3) (MIDB =N-Me bis(benzimidazol-2-ylmethyl) amine; ODB = bis(2-benzimidazolylmethyl) ether), were synthesized and characterized. The component ions in their crystals are linked by N-H…O, O-H… O, C-H…π and π…π interactions into three-dimensional networks which are quant. manifested by the Hirshfeld surface anal. Their frontier MO compositions and natural charge population were conducted theor. at the DFT/(UB3LYP)/6-31G+(d, p) level for the copper coordination units, indicating that the HOMO and LUMO orbitals are mainly contributed by the benzimidazole groups and the coordination bonds are stabilized by the delocalized stabilization energy between the lone-pair bonding orbitals from N and/or O atoms and the lone-pair anti bond orbitals of the copper center. The cyclic voltammetry showed irreversible one-electron redox reactions for the three complexes in DMF solutions SOD activity of 1 (IC50=1.34μM) was slightly better than that of 3 (IC50=1.36μM) by using the NBT method.

Journal of Molecular Structure published new progress about Crystal structure. 110-99-6 belongs to class alcohols-buliding-blocks, name is 2,2′-Oxydiacetic acid, and the molecular formula is C4H6O5, Name: 2,2′-Oxydiacetic acid.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Li, Chenfei published the artcileLuminescent Dinuclear Copper(I) Complexes Bearing an Imidazolylpyrimidine Bridging Ligand, Quality Control of 22483-09-6, the main research area is dinuclear copper imidazolylpyrimidine bridging complex preparation crystal mol structure; phosphorescence luminescence photophysics dinuclear copper imidazolylpyrimidine complex.

The synthesis and photophys. study of two dinuclear copper(I) complexes bearing a 2-(1H-imidazol-2-yl)pyrimidine bridging ligand are described. The tetrahedral coordination sphere of each copper center is completed through the use of a bulky bis(phosphine) ligand, either DPEphos or Xantphos. Temperature-dependent photophys. studies demonstrated emission through a combination of phosphorescence and thermally activated delayed fluorescence for both complexes, and an intense emission (ΦPL = 46%) was observed for a crystalline sample of one of the complexes reported. The photophysics of these two complexes is very sensitive to the environment. Two pseudopolymorphs of one of the dinuclear complexes were isolated, with distinct photophysics. The emission color of the crystals can be changed by grinding, and the differences in their photophysics before and after grinding are discussed.

Inorganic Chemistry published new progress about Crystal structure. 22483-09-6 belongs to class alcohols-buliding-blocks, name is 2,2-Dimethoxyethanamine, and the molecular formula is C4H11NO2, Quality Control of 22483-09-6.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Liu, Y. published the artcileSYNTHESIS AND CHARACTERIZATION OF A NEW COMPOUND 4-(2-CHLOROBENZYL)IMIDAZO[1,2-a] QUINAZOLIN-5(4H)-ONE: DFT STUDY, CRYSTAL STRUCTURE, MEP, AND HOMO-LUMO VALUES, Category: alcohols-buliding-blocks, the main research area is chlorobenzyl imidazolequinazolinone preparation crystal structure DFT.

The new 4-(2-chlorobenzyl)imidazole[1,2-a]quinazolin-5(4H)-one compound was designed, synthesized and used 1H and 13C NMR, FTIR spectroscopy and MS to determine its structure. In addition, the structure of the single crystal was confirmed using X-ray diffraction. The optimal structure of the compound was calculated by DFT using the B3LYP functional group (based on 6-311G(2d,p)) and compared with the structure determined by X-ray diffraction. The results show that the crystal structure determined by X-ray diffraction was consistent with the mol. structure optimized using DFT.

Journal of Structural Chemistry published new progress about Crystal structure. 22483-09-6 belongs to class alcohols-buliding-blocks, name is 2,2-Dimethoxyethanamine, and the molecular formula is C4H11NO2, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Zhang, Yingjie published the artcileLanthanoid Heteroleptic Complexes with Cucurbit[5]uril and Dicarboxylate Ligands: From Discrete Structures to One-Dimensional and Two-Dimensional Polymers, Computed Properties of 110-99-6, the main research area is cucurbituril dicarboxylate lanthanoid discrete polymer preparation crystal mol structure; electronic structure cucurbituril diglycolate glutarate lanthanoid complex.

Lanthanoid heteroleptic complexes with cucurbit[5]uril {Q[5]} and two dicarboxylate ligands, e.g., diglycolic acid (H2DGC) and glutaric acid (H2GT), have been investigated with six new compounds featuring a tetrametallic and dimetallic discrete structures, a one-dimensional (1D) polymer, and three two-dimensional (2D) polymers with a unique honeycomb-type topol. being synthesized and structurally characterized. [La4(Q[5])3(DGC)2(NO3)2(H2O)12][La(DGC)(H2O)6]·7NO3·nH2O (1) has a tetrametallic structure constructed with three bis-bidentate Q[5] ligands linking two [La(DGC)(H2O)2]+ species in the middle and two [La(H2O)4(NO3)]2+ species at both ends. [Ce2(Q[5])(DGC)(NO3)(H2O)10]·3NO3·4H2O (2) has a dimetallic structure built up with a bis-bidentate Q[5] ligand linking [Ce(DGC)(H2O)3(NO3)] and [Ce(H2O)7]3+ on each side of the Q[5] portals. [Ce3(Q[5])3(DGC)2(H2O)9][Ce(DGC)(H2O)6]2·7NO3·nH2O (3) has a 1D polymeric structure built up with bis-bidentate Q[5] ligands in-turn linking one [Ce(H2O)6]3+ and two [Ce(DGC)(H2O)6]1+ cationic species. [Ln2(Q[5])2(GT)(H2O)6]·4NO3·nH2O [Ln = La (4), Ce (5) and Nd (6)] have similar 2D polymeric structures built up with two types of 9-fold coordinated Ln polyhedra linked by Q[5] via bis-bidentate carbonyl groups on both sides forming 1D chains which are further connected by bridging GT2- ligands to form 2D polymers with a unique honeycomb-type topol. Their vibrational modes and electronic structures have also been investigated.

Inorganic Chemistry published new progress about Crystal structure. 110-99-6 belongs to class alcohols-buliding-blocks, name is 2,2′-Oxydiacetic acid, and the molecular formula is C4H6O5, Computed Properties of 110-99-6.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Chen, Bing-Ben published the artcileLuminescent tetra-nuclear lanthanide-titanium-organic compound obtained by the mixed-ligand, Formula: C4H6O5, the main research area is nuclear lanthanide titanium organic compound mixed ligand luminescence.

A new heterometallic lanthanide-titanium-organic compound: [Eu2Ti2(dip)6(dig)2(H3O)2]·solvent (1, dip = diphenylglycolic acid, dig = diglycolic acid) has been synthesized under solvothermal conditions. Compound 1 contains a tetra-nuclear {Eu2Ti2} unit with the mixed ligands of dip and dig. Compound 1 displays intense red luminescence. Furthermore, the IR, PXRD, UV-vis and TGA spectra were also studied.

Chinese Journal of Structural Chemistry published new progress about Crystal structure. 110-99-6 belongs to class alcohols-buliding-blocks, name is 2,2′-Oxydiacetic acid, and the molecular formula is C4H6O5, Formula: C4H6O5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Brager, Dominique M. published the artcilePb-Oxo Interactions in Uranyl Hybrid Materials: A Combined Experimental and Computational Analysis of Bonding and Spectroscopic Properties, Recommanded Product: 2,2′-Oxydiacetic acid, the main research area is solvothermal preparation lead uranyl terpyridine phenanthroline dicarboxylate tricarboxylate complex; crystal structure lead uranyl terpyridine phenanthroline dicarboxylate tricarboxylate complex; mol structure lead uranyl terpyridine phenanthroline dicarboxylate tricarboxylate complex; luminescence lead oxo uranyl terpyridine phenanthroline dicarboxylate tricarboxylate complex.

Reported are the syntheses and characterization of six new heterometallic UO22+/Pb2+ compounds The compounds are [UO2Pb(C4H4O5)2(H2O)].H2O (1), [UO2Pb(C15H11N3)(C9H6O6)(NO3)] (2), [UO2Pb(C15H11N3)(C9H6O6)(NO3)] (3), [UO2Pb2(C7H5NO4)2(NO3)2(H2O)2] (4), [UO2Pb(C8H6N4)(C10H2O8)].2H2O (5), and [UO2Pb(C15H11N3)(C10H10O4)4] (6). These materials feature rare instances of M-oxo interactions, which influence the bonding properties of the uranyl cation. The spectroscopic effects of these interactions were measured using luminescence and Raman spectroscopy. Computational d. functional theory-based natural bonding orbital and quantum theory of atoms in mols. methods indicate interactions arise predominantly through charge transfer between cationic units via the electron-donating uranyl O spx lone pair orbitals and electron-accepting Pb2+ p orbitals. The interaction strength varies as a function of Pb-oxo interaction distance and angle with energy values ranging from 0.47 kcal/mol in the longer contacts to 21.94 kcal/mol in the shorter contacts. Uranyl units with stronger interactions at the oxo display an asym. bond weakening and a loss of covalent character in the U=O bonds interacting closely with the Pb2+ ion. Luminescence quenching is observed in cases in which strong Pb-oxo interactions are present and is accompanied by red shifting of the uranyl sym. Raman stretch. Changes to inner sphere uranyl bonding manifest as a weakening of the U=O bond as a result of interaction with the Pb2+ ion. Comprehensive evaluation of the effects of metal ions on uranyl spectra supports modeling efforts probing uranyl bonding and may inform applications such as forensic signatures.

Inorganic Chemistry published new progress about Crystal structure. 110-99-6 belongs to class alcohols-buliding-blocks, name is 2,2′-Oxydiacetic acid, and the molecular formula is C4H6O5, Recommanded Product: 2,2′-Oxydiacetic acid.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts