Hierarchical Porous Activated Carbon Derived from Coconut Shell for Ultrahigh-Performance Supercapacitors.

In this research, we successfully produced hierarchical porous activated carbon from biowaste employing one-step KOH activation and applied as ultrahigh-performance supercapacitor electrode materials. The coconut shell-derived activated carbon (CSAC) features a hierarchical porous structure in a honeycomb-like morphology, leading to a high specific surface area (2228 m2 g-1) as well as a significant pore volume (1.07 cm3 g-1). The initial test with the CSAC electrode, conducted in a 6 M KOH loaded symmetric supercapacitor, demonstrated an ultrahigh capacitance of 367 F g-1 at a current density of 0.2 A g-1 together with 92.09% retention after 10,000 cycles at 10 A g-1. More impressively, the zinc-ion hybrid supercapacitor using CSAC as a cathode achieves a high-rate capability (153 mAh g-1 at 0.2 A g-1 and 75 mAh g-1 at 10 A g-1), high energy density (134.9 Wh kg-1 at 175 W kg-1), as well as exceptional cycling stability (93.81% capacity retention after 10,000 cycles at 10 A g-1). Such work thus illuminates a new pathway for converting biowaste-derived carbons into materials for ultrahigh-performance energy storge applications.

Aggregation caused quenching to aggregation induced emission transformation: a precise tuning based on BN-doped polycyclic aromatic hydrocarbons toward subcellular organelle specific imaging.

Polycyclic aromatic hydrocarbons (PAHs) with boron-nitrogen (BN) moieties have attracted tremendous interest due to their intriguing electronic and optoelectronic properties. However, most of the BN-fused π-systems reported to date are difficult to modify and exhibit traditional aggregation-caused quenching (ACQ) characteristics. This phenomenon greatly limits their scope of application. Thus, continuing efforts to seek novel, structurally distinct and functionally diverse structures are highly desirable. Herein, we proposed a one-stone-two-birds strategy including simultaneous exploration of reactivity and tuning of the optical and electronic properties for BN-containing π-skeletons through flexible regioselective functionalization engineering. In this way, three novel functionalized BN luminogens (DPA-BN-BFT, MeO-DPA-BN-BFT and DMA-DPA-BN-BFT) with similar structures were obtained. Intriguingly, DPA-BN-BFT, MeO-DPA-BN-BFT and DMA-DPA-BN-BFT exhibit completely different emission behaviors. Fluorogens DPA-BN-BFT and MeO-DPA-BN-BFT exhibit a typical ACQ effect; in sharp contrast, DMA-DPA-BN-BFT possesses a prominent aggregation induced emission (AIE) effect. To the best of our knowledge, this is the first report to integrate ACQ and AIE properties into one BN aromatic backbone with subtle modified structures. Comprehensive analysis of the crystal structure and theoretical calculations reveal that relatively large twisting angles, multiple intermolecular interactions and tight crystal packing modes endow DMA-DPA-BN-BFT with strong AIE behavior. More importantly, cell imaging demonstrated that luminescent materials DPA-BN-BFT and DMA-DPA-BN-BFT can highly selectively and sensitively detect lipid droplets (LDs) in living MCF-7 cells. Overall, this work provides a new viewpoint of the rational design and synthesis of advanced BN-polycyclic aromatics with AIE features and triggers the discovery of new functions and properties of azaborine chemistry.

Study on pharmacological properties and cell absorption metabolism of novel daidzein napsylates.

Novel daidzein napsylates (DD4 and DD5) were synthesized by microwave irradiation, according to structural modification of daidzein (DAI) using the principle of pharmacokinetic transformation. The pharmacological properties of DD4 and DD5 were evaluated via high performance liquid chromatography (HPLC) and calculated based on the drug design software ChemAxon 16.1.18. The cell uptake changes of DD4 and DD5 were investigated to analyse the structure-property relationship. The metabolisms of DD4 and DD5 were analysed by HPLC-mass spectrometry in human aortic vascular smooth muscle cells (HAVSMCs) and their possible metabolic pathways were inferred in vivo. The results showed that the solubility of DD4 and DD5 was increased by 2.79 × 105 and 2.16 × 105 times compared to that of DAI, separately, in ethyl acetate. The maximum absorption rates of DD4 and DD5 were enhanced by 4.3-4.5 times relative to DAI. Preliminary studies on metabolites of DD4 and DD5 in HAVSMCs showed that DD4 and DD5 were hydrolysed into DAI under the action of intracellular hydrolase in two ways, ester hydrolysis or ether hydrolysis. Then, DAI was combined with glucuronic acid to form daidzein monoglucuronate under the action of uridine diphosphate (UDP)-glucuronidase. Meanwhile, it was also found that metabolite M5 of DD5 could undergo glucuronidation under the action of UDP-glucuronosyltransferase and competitive sulphation under the action of sulphotransferase to produce its sulfate conjugate M7. Analysis of structure-property relationships indicated that the absorption and utilization of drugs is closely relative to the physical properties and could be improved by adjusting the liposolubility. The pharmaceutical properties were optimized comprehensively after DAI was modified by naphthalene sulphonate esterification. This indicates that this kind of derivatives may have relatively good absorption and transport characteristics and biological activities in vivo. The research on biological activities of the new derivatives (DD4 and DD5) is ongoing in our laboratory.

An environmentally benign protocol for aqueous synthesis of tetrahydrobenzo[b]pyrans catalyzed by cost-effective ionic liquid.

A mild, efficient, and environmentally benign protocol for the synthesis of tetrahydrobenzo[b]pyran derivatives in the presence of readily accessible, biodegradable, and choline hydroxide based ionic liquid as catalyst has been established. The key features of the reported methodology include good to excellent yields of desired products, simple work-up procedure and good recyclability of catalysts, which may be a practical alternative to the existing conventional processes for the preparation of 4-H pyrans to cater to the requirements of academia as well as industry.

(E)-4-Methyl-N'-(3-nitro-benzyl-idene)benzohydrazide.

In the title compound, C(15)H(13)N(3)O(3), the dihedral angle between the benzene rings is 1.01 (3)° and that between the nitro group and its attached ring is 5.99 (15)°. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds generating C(4) chains along [010].

(E)-N'-(3-Fluoro-benzyl-idene)-4-methyl-benzohydrazide.

In the title compound, C(15)H(13)FN(2)O, the dihedral angle between the benzene rings is 16.9 (2)°. The F atom and the O atom are in a syn conformation. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds to generate C(4) chains propagating along the b-axis direction.

RxnFinder: biochemical reaction search engines using molecular structures, molecular fragments and reaction similarity.

SUMMARY: Biochemical reactions play a key role to help sustain life and allow cells to grow. RxnFinder was developed to search biochemical reactions from KEGG reaction database using three search criteria: molecular structures, molecular fragments and reaction similarity. RxnFinder is helpful to get reference reactions for biosynthesis and xenobiotics metabolism. AVAILABILITY: RxnFinder is freely available via: http://sdd.whu.edu.cn/rxnfinder. CONTACT: qnhu@whu.edu.cn.

Tin (IV) chloride-promoted one-pot synthesis of novel tacrine analogues.

A facile synthesis of potential acetylcholinesterase (AChE) inhibitors, the tacrine analogues 3a-p, has been accomplished by direct cyclocondensation of 1-aryl-4-cyano-5-aminopyrazole with ß-ketoesters using tin(IV) chloride as catalyst. The structures of all the compounds have been confirmed by IR, ¹H- and ¹³C-NMR.

Synthesis of novel 1-[(2,6-dichloro-4-trifluoromethyl)phenyl]-3-aryl-1H-pyrazole-4-carbaldehydes.

A series of novel 1-[(2,6-dichloro-4-trifluoromethyl)phenyl]-3-aryl-¹H-pyrazole-4-carbaldehydes were synthesized using the Vilsmeier-Haack reagent. The structures of all the title compounds have been confirmed by elemental analysis, ¹H-NMR and ¹³C-NMR and in addition, the structure of intermediate 5b was investigated by X-ray crystallography.

Synthesis of novel 3,5-dichloro-2-arylpyridines by palladium acetate-catalyzed ligand-free Suzuki reactions in aqueous media.

A highly efficient palladium acetate-catalyzed ligand-free Suzuki reaction of 2,3,5-trichloropyridine with arylboronic acids in aqueous phase was developed. High yields of 3,5-dichloro-2-arylpyridines, a simple Pd source, absence of ligands, and environmentally benign as well as mild reaction conditions are important features of this method.

Regioselective synthesis of 1-(2,6-dichloro-4-trifluoromethylphenyl)- 4-alkyl-1H-[1,2,3]-triazoles.

A new and efficient method for the synthesis of 1-(2,6-dichloro-4-trifluoromethylphenyl)-4-alkyl-1H-[1,2,3]-triazoles by the room temperature 1,3-dipolar cycloaddition of (2-azido-1,3-dichloro-5-trifluoromethyl)benzene with terminal alkynes in the presence of Cu (I) salt as catalyst is reported. All the reactions gave 1,4-disubstituted products with high regioselectivity, as no 1,5-disubstituted product was formed. The structures of all the title compounds have been confirmed by elemental analysis, 1H- and 13C-NMR and in addition, the structure of compound 5a was investigated by X-ray crystallography.