Month: December 2022

Weeks, Kellie L. published the artcileA three-step enantioselective synthesis of (+)- and (-)-α-thujone, Formula: C21H37BO, the publication is Organic & Biomolecular Chemistry (2021), 19(37), 8018-8020, database is CAplus and MEDLINE.

The stereocontrolled three-step synthesis of either enantiomer of α-thujone from com. available 3-methyl-1-butyne is described. The enantioselectivity originates from a Brown crotylation which is then conferred to the all-carbon quaternary center via chirality transfer in a gold-catalyzed cycloisomerization. The route is highly atom economical and requires no protecting groups or redox manipulations.

Organic & Biomolecular Chemistry published new progress about 99438-28-5. 99438-28-5 belongs to ethers-buliding-blocks, auxiliary class Chiral,Aliphatic cyclic hydrocarbon, name is (+)-B-Methoxydiisopinocampheylborane, and the molecular formula is C5H5NO3S, Formula: C21H37BO.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Lillich, Felix F. published the artcileStructure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor γ Agonists/Soluble Epoxide Hydrolase Inhibitors, Recommanded Product: (2-Methoxyphenyl)methanamine, the publication is Journal of Medicinal Chemistry (2021), 64(23), 17259-17276, database is CAplus and MEDLINE.

A dual partial PPARγ agonist/sEH inhibitor using a structure-guided approach was designed. Exhaustive structure-activity relationship studies lead to the successful optimization of the designed lead. Crystal structures of one representative compound with both targets revealed potential points for optimization. The optimized compounds exhibited favorable metabolic stability, toxicity, selectivity, and desirable activity in adipocytes and macrophages.

Journal of Medicinal Chemistry published new progress about 6850-57-3. 6850-57-3 belongs to ethers-buliding-blocks, auxiliary class Amine,Benzene,Ether, name is (2-Methoxyphenyl)methanamine, and the molecular formula is C8H11NO, Recommanded Product: (2-Methoxyphenyl)methanamine.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Mirk, Daniela published the artcileOxidative coupling of alkylated anisole derivatives using MoCl₅, COA of Formula: C10H14O, the publication is Synlett (2004), 1970-1974, database is CAplus.

Despite the Lewis acidic character of MoCl₅ it can be employed for the selective oxidative coupling reaction of alkylated anisole derivatives without transalkylation or de-tert-butylation of the substrates. The spatial demand close to the donor function seemed to be beneficial.

Synlett published new progress about 2944-47-0. 2944-47-0 belongs to ethers-buliding-blocks, auxiliary class Benzene,Ether, name is 2-Isopropylanisole, and the molecular formula is C10H14O, COA of Formula: C10H14O.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Wu, Rui-Qing published the artcileExtracts from Cinnamomum cassia leaf residues display antioxidant and anti-inflammatory activities, Name: 4-Hydroxy-3,5-dimethoxybenzaldehyde, the publication is Journal of Food Processing and Preservation (2022), 46(4), e16454, database is CAplus.

In order to explore the potential utilization value of Cinnamomum cassia leaf residues (CcLRs), the extracts of CcLRs and their biol. activities were investigated in this study. The results showed that Et acetate (EA) fraction of CcLRs’ crude extract had the highest total phenolic content (361.53 ± 19.24 mg GAE/g extract) and total flavonoid content (652.48 ± 9.91 mg RE/g extract), and its antioxidant capacity was 1.2- to 1.4-fold higher than that of the crude extract and other fractions. The in vitro NO inhibition rate of the EA fraction was up to 92.25% at concentration of 200μg/mL. The in vivo study showed that the EA fraction significantly improved the total antioxidant capacity (T-AOC) in D-galactose-induced aging mice by enhancing the total superoxide dismutase (T-SOD) and glutathione peroxidase (GSH-Px) activities, as well as inhibited the inflammatory response by reducing the induced nitrogen monoxide synthase (iNOS) activity. Thus, the extract from CcLRs possesses excellent antioxidant and anti-inflammatory activities, and has potential as a new dietary supplement in the food industry.

Journal of Food Processing and Preservation published new progress about 134-96-3. 134-96-3 belongs to ethers-buliding-blocks, auxiliary class Immunology/Inflammation,COX,Natural product, name is 4-Hydroxy-3,5-dimethoxybenzaldehyde, and the molecular formula is C8H6F3NO, Name: 4-Hydroxy-3,5-dimethoxybenzaldehyde.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Xu, Ren-Rui published the artcilePalladium-catalyzed cascade Heck-type cyclization and reductive aminocarbonylation for the synthesis of functionalized amides, Application In Synthesis of 93-04-9, the publication is Organic & Biomolecular Chemistry (2022), 20(13), 2605-2608, database is CAplus and MEDLINE.

A palladium-catalyzed Heck/carbonylative cyclization process was explored for the synthesis of functionalized amides. By using nitroarenes as readily accessible nitrogen sources, a variety of amide products, e.g., I (Ar = 4-MeC₆H₄, 2-ClC₆H₄, 1-naphthyl, 2-thienyl, 8-quinolinyl, etc.), was obtained from the corresponding o-iodoaryl alkenes, e.g., II, in moderate to excellent yields with good functional group compatibility. Furthermore, a late-stage modification of a natural mol. was also achieved by this protocol.

Organic & Biomolecular Chemistry published new progress about 93-04-9. 93-04-9 belongs to ethers-buliding-blocks, auxiliary class Naphthalene,Ether, name is 2-Methoxynaphthalene, and the molecular formula is C13H14N2O, Application In Synthesis of 93-04-9.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Wu, Zhuo published the artcilePd-Catalyzed ipso,meta-Dimethylation of ortho-Substituted Iodoarenes via a Base-Controlled C-H Activation Cascade with Dimethyl Carbonate as the Methyl Source, HPLC of Formula: 93-04-9, the publication is Journal of the American Chemical Society (2021), 143(12), 4524-4530, database is CAplus and MEDLINE.

A Me group can have a profound impact on the pharmacol. properties of organic mols. Hence, developing methylation methods and methylating reagents is essential in medicinal chem. We report a palladium-catalyzed dimethylation reaction of ortho-substituted iodoarenes using di-Me carbonate as a Me source. In the presence of K₂CO₃ as a base, iodoarenes are dimethylated at the ipso- and meta-positions of the iodo group, which represents a novel strategy for meta-C-H methylation. With KOAc as the base, subsequent oxidative C(sp³)-H/C(sp³)-H coupling occurs; in this case, the overall transformation achieves triple C-H activation to form three new C-C bonds. These reactions allow expedient access to 2,6-dimethylated phenols, 2,3-dihydrobenzofurans, and indanes, which are ubiquitous structural motifs and essential synthetic intermediates of biol. and pharmacol. active compounds

Journal of the American Chemical Society published new progress about 93-04-9. 93-04-9 belongs to ethers-buliding-blocks, auxiliary class Naphthalene,Ether, name is 2-Methoxynaphthalene, and the molecular formula is C38H24F4O4P2, HPLC of Formula: 93-04-9.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Ikejo, Makoto published the artcileImprovement of the Force Field for β-d-Glucose with Machine Learning, Synthetic Route of 1589-47-5, the publication is Molecules (2021), 26(21), 6691, database is CAplus and MEDLINE.

While the construction of a dependable force field for performing classical mol. dynamics (MD) simulation is crucial for elucidating the structure and function of biomol. systems, the attempts to do this for glycans are relatively sparse compared to those for proteins and nucleic acids. Currently, the use of GLYCAM06 force field is the most popular, but there have been a number of concerns about its accuracy in the systematic description of structural changes. In the present work, we focus on the improvement of the GLYCAM06 force field for β-d-glucose, a simple and the most abundant monosaccharide mol., with the aid of machine learning techniques implemented with the TensorFlow library. Following the pre-sampling over a wide range of configuration space generated by MD simulation, the at. charge and dihedral angle parameters in the GLYCAM06 force field were re-optimized to accurately reproduce the relative energies of β-d-glucose obtained by the d. functional theory (DFT) calculations according to the structural changes. The validation for the newly proposed force-field parameters was then carried out by verifying that the relative energy errors compared to the DFT value were significantly reduced and that some inconsistencies with exptl. (e.g., NMR) results observed in the GLYCAM06 force field were resolved relevantly.

Molecules published new progress about 1589-47-5. 1589-47-5 belongs to ethers-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ether, name is 2-Methoxypropan-1-ol, and the molecular formula is C4H10O2, Synthetic Route of 1589-47-5.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Thompson, W. E. published the artcileIdentification of primary, secondary, and tertiary pharmaceutical amines by the infrared spectra of their salts, Safety of 4-(3-(4-Butoxyphenoxy)propyl)morpholine hydrochloride, the publication is Journal of Pharmaceutical Sciences (1965), 54(12), 1819-21, database is CAplus.

The spectra of 80 pharmaceutically active amine salts have been analyzed in the range of 4000-2000 cm.^-1 The amine salts have characteristic absorption bands in this region. The wave numbers at which these absorption bands occur are specific for each given class of amine. Spectra and structure correlations and assignments of these bands are given and discussed.

Journal of Pharmaceutical Sciences published new progress about 637-58-1. 637-58-1 belongs to ethers-buliding-blocks, auxiliary class Inhibitor, name is 4-(3-(4-Butoxyphenoxy)propyl)morpholine hydrochloride, and the molecular formula is C14H12O2, Safety of 4-(3-(4-Butoxyphenoxy)propyl)morpholine hydrochloride.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Slavchev, Ivaylo published the artcileBase-promoted direct amidation of esters: beyond the current scope and practical applications, Category: ethers-buliding-blocks, the publication is RSC Advances (2022), 12(32), 20555-20562, database is CAplus and MEDLINE.

The base-promoted direct amidation of unactivated esters is among the most useful reactions for amide bond formation in contemporary organic chem. The intensive research in this area has led to the development of a number of new methods to achive this transformation. However, to date, the existing literature is more methodol. and in many instances lacks practical directions. Therefore, the full potential of this transformation is yet to be revealed by broadening the substrate scope. In a search for new practical applications of the amidation reaction, herein a comprehensive study of a number of base-promoted direct amidations that encompass a wide range of amines and esters is presented. Furthermore, authors applied their findings in the synthesis of phosphoramidates and several industrially relevant products.

RSC Advances published new progress about 6850-57-3. 6850-57-3 belongs to ethers-buliding-blocks, auxiliary class Amine,Benzene,Ether, name is (2-Methoxyphenyl)methanamine, and the molecular formula is C9H9ClN2, Category: ethers-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Yang, Pan published the artcileSuper-2D metal organic frameworks with vertical layer skeletons and good adsorption performances, Computed Properties of 91-16-7, the publication is New Journal of Chemistry (2022), 46(20), 9515-9518, database is CAplus.

The accessibility of the components within metal organic frameworks (MOFs) to external guests for their interactions is very important for their performance. The MOFs suffer from compact AA stacks for 2-dimensional MOFs or interpenetrations for 3-dimensional MOFs, which reduce the guest accessibility. The authors designed super-2D MOFs to simultaneously avoid the compact AA stacks and interpenetrations. The obtained super-2D MOFs with vertical layer skeletons and ABC stacking mode exhibited high crystallinity, hierarchical pores, large surface areas and good adsorption performances.

New Journal of Chemistry published new progress about 91-16-7. 91-16-7 belongs to ethers-buliding-blocks, auxiliary class Benzene,Ether,Inhibitor,Inhibitor,Inhibitor, name is 1,2-Dimethoxybenzene, and the molecular formula is C65H82N2O18S2, Computed Properties of 91-16-7.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem