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ArticleSurface Oxidation of Single-walled-carbon-nanotubes with Enhanced Oxygen Electroreduction Activity and Selectivity
CUI Ya-Qi, XU Jiao-Xing*, WANG Mei-Lin and GUAN Lun-Hui*
Chin. J. Struct. Chem. 2021, 40, 533-539 DOI: 10.14102/j.cnki.0254-5861.2011-3157
May 15, 2021
electrocatalysts, hydrogen peroxide production, oxygen reduction reaction
ABSTRACT
Electrochemical oxygen reduction reaction (ORR) with 2-electron process is an alternative for decentralized H2O2 production, but it remains high challenging to develop highly active and selective catalysts for this process. In this work, we present a selective and efficient nonprecious electrocatalyst, prepared through an easily scalable mild oxidation of single-walled carbon nanotubes (SWNTs) with different oxidative acids including sulfur acid, nitride acid and mixed sulfuric/nitric acids, respectively. The high-degree oxidized SWNTs treated by mixed acids exhibit the highest activity and selectivity of electroreduction of oxygen to synthesize H2O2 at low overpotential in alkaline and neutral media. Spectroscopic characterizations suggested that the C–O is vital for catalyzing 2-electron ORR, providing an insightful understanding of defected carbon surface as the active catalytic sites for 2-electron ORR. -
ArticleComputational Insights into the Excited State Intramolecular Proton Transfer Reactions in Ortho-hydroxylated OxazolinesLIU Gai-Mei, MA Wei-Jia, WANG Yan*, YANG Yan and SONG Xin-Jian
Chin. J. Struct. Chem. 2021, 40, 540-548 DOI: 10.14102/j.cnki.0254-5861.2011-2990
May 15, 2021
xcited-state intramolecular proton transfer, electron donating group, ortho-hydroxylated oxazolines, potential energy curves
ABSTRACT
Excited-state intramolecular proton transfer (ESIPT) reactions of three ortho-hydroxylated oxazolines, 2-(4,4-dimethyl-4,5-dihydro-oxazol-2-yl)-phenol (DDOP), 4-(4,4-dimethyl-4,5-dihydro-oxazol- 2-yl)-[1,1΄-biphenyl]-3-ol (DDOP-C6H5) and 4-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)-3-hydroxy-benzonitrile (DDOP-CN), have been systematically explored by density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. Two stable configurations (enol and keto forms) are found in the ground states (S0) for all the compounds while the enol form only exists in the first excited states (S1) for the compound modified with electron donating group (-C6H5). In addition, the calculated absorption and emission spectra of the compounds are in good agreements with the experiments. Infrared vibrational spectra at the hydrogen bond groups demonstrate that the intramolecular hydrogen bond O(1)−H(2)···N(3) in DDOP-C6H5 is strengthened in the S1 states, while the frontier molecular orbitals further reveal that the ESIPT reactions are more likely to occur in the S1 states for all the compounds. Besides, the proton transfer potential energy curves show that the enol forms can barely convert into keto forms in the S0 states because of the high energy barriers. Meanwhile, intramolecular proton transfer of all the compounds could occur in S1 states. The ESIPT reactions of the ortho-hydroxylated oxazolines are barrierless processes for unsubstituted DDOP and electron withdrawing substituted DDOP-CN, while the electron donating substituted DDOP-C6H5 has a small barrier, so the electron donating is unfavorable to the ESIPT reactions of ortho-hydroxylated oxazolines. -
ArticleDiscovery of Novel Acetaldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors by Utilizing 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation
GUO Hong-Mei, FU Le, LI Guang-Ping, SHU Mao* and LIN Zhi-Hua*
Chin. J. Struct. Chem. 2021, 40, 549-564 DOI: 10.14102/j.cnki.0254-5861.2011-2982
May 15, 2021
3D-QSAR, molecular docking, molecular dynamics simulation, ALDH1A1 inhibitors
ABSTRACT
Acetaldehyde dehydrogenase 1A1 is a hopeful therapeutic target to ovarian cancer. In this present work, 3D-QSAR, molecular docking and molecular dynamics (MD) simulations were implemented on a series of quinoline-based ALDH1A1 inhibitors to investigate novel acetaldehyde dehydrogenase 1A1 inhibitors as anti-cancer adjuvant drugs for ovarian cancer. Two reliable CoMFA (Q2 = 0.583, R2 = 0.967) and CoMSIA (Q2 = 0.640, R2 = 0.977) models of ALDH1A1 inhibitors were established. Novel ALDH1A1 inhibitors were predicted by the 3D-QSAR models. Molecular docking reveals important residues for protein-compound interactions, and the results revealed ALDH1A1 inhibitors had stronger electrostatic interaction and binding affinity with key residues of protein, such as Phe171, Val174 and Cys303. Molecular dynamics simulations further verified the results of molecular docking. The above information provided significant guidance for the design of novel ALDH1A1 inhibitors. -
![QSAR Study of Thieno [2,3-d] Pyrimidine as a Promising Scaffold Using HQSAR, CoMFA and CoMSIA 2011-2960](/Site/default/Uploads/20220720/11[40].png "QSAR Study of Thieno [2,3-d] Pyrimidine as a Promising Scaffold Using HQSAR, CoMFA and CoMSIA 2011-2960")
ArticleQSAR Study of Thieno [2,3-d] Pyrimidine as a Promising Scaffold Using HQSAR, CoMFA and CoMSIA
Chin. J. Struct. Chem. 2021, 40, 565-575 DOI: 10.14102/j.cnki.0254-5861.2011-2960
May 15, 2021
thieno [2,3-d] pyrimidine, CoMFA, CoMSIA, HQSAR, molecular dock
ABSTRACT
In this study, CoMFA, CoMSIA and HQSAR techniques were used to study the important characteristic activities of thieno [2,3-d] pyrimidine derivatives for effective antitumor activity. The q2 value of cross validation of CoMFA model was 0.621, and r2 value of non-cross validation was 0.959. The best cross validation q2 value of CoMSIA model was 0.522, while the r2 value of non-cross validation was 0.961. The most effective HQSAR model was obtained by taking atoms and bonds as fragments: the q2 value of cross validation is 0.535, the r2 value of non-cross validation is 0.871, the standard error of prediction is 0.488, and the optimal hologram length is 199. The statistical parameters from the model show that the data fit well and have high prediction ability. In addition, molecular docking is used to study the binding requirements between ligands and receptor proteins, including several hydrogen bonds between thieno [2,3-d] pyrimidine and active site residues. The results obtained from these QSAR modeling studies can be used to design promising anticancer drugs. -
ArticleTheoretical Analysis of the Mechanism of Cationic Pd(II)-catalyzed Fujiwara-Moritani ReactionREN Ying*, WANG Tao, ZHANG Ting-Ting, JIA Jian-Feng and WU Hai-Shun
Chin. J. Struct. Chem. 2021, 40, 576-587 DOI: 10.14102/j.cnki.0254-5861.2011-3077
May 15, 2021
C−H bond activation, DFT studies, Pd(II) catalyst, reaction mechanism
ABSTRACT
A systematic theoretical investigation has been studied on Fujiwara-Moritani reaction between 3-methoxyacetanilide with n-butyl acrylate by means of density functional theory (DFT) calculations when two types of Pd(II) catalysts are employed. In [Pd(MeCN)4](BF4)2 catalytic cycle, a 1,4-benzoquinone(BQ)-induced C−H activation of trans-(MeCN)2Pd(BQ)2+ with 3-methoxyacetanilide occurs as the first step to give DC-4MeCN, facilitating the insertion of n-butyl acrylate and β-hydride elimination, followed by recycling of catalyst through hydrogen abstraction of monocationic BQ fragment. In Pd(OAc)2 catalytic cycle, it is proposed that the most favored reaction pathway should proceed in dicationic mechanism involving a BQ-assisted hydrogen transfer for C−H activation by Pd active catalyst (HOAc)2Pd(BQ)2+ to generate DC-4HOAc, promoting acrylate insertion and β-hydride elimination, followed by the regeneration of catalyst to give the final product. The calculations indicate that the rate-determining step in [Pd(MeCN)4](BF4)2 catalytic system is the acrylate insertion, while it is the regeneration of catalyst in the Pd(OAc)2 catalytic system. In particular, the roles of BQ and ligand effects have also been investigated. -
ArticleSynthesis, Crystal Structure and Property Studies on a Bipyridine Adduct of Nickel XanthogenateLIU Xiao-Jing, LIU E, LI Zhuang-Yu and JIAN Fang-Fang*
Chin. J. Struct. Chem. 2021, 40, 588-594 DOI: 10.14102/j.cnki.0254-5861.2011-2986
May 15, 2021
DBPMF, coordination polymer, xantghogenate, crystal structure, fluorescence
ABSTRACT
A new coordination polymer containing mixed ligands, namely [Ni(S2COiBu)2(DBPMF)·(CHCl3)]∞ (DBPMF = 2,7-dibromo-9,9-(4-pyridylmethyl)fluorine), has been synthesized and structurally characterized by elemental analysis and single-crystal X-ray diffractions. X-ray structural analysis reveals that each Ni atom is coordinated by two isobutyl xanthogenate molecules and two nitrogen atoms from two DBPMF ligands to form octahedral coordination geometry. DBPMF acts as a bridge to form a coordination polymer. Fluorescence property of this coordination polymer displays a broad emission band at λ = 413 nm. Thermal analysis shows that the solvent molecule CHCl3 can be stabilized in the crystal structure until 140 °C. -
ArticleSyntheses, Structures and Photocatalytic Degradation Properties of Two Copper(II) Coordination Polymers with Flexible Bis(imidazole) LigandZHANG Yong, QIN Hong-Ni, LI Bao-Long* and WU Bing
Chin. J. Struct. Chem. 2021, 40, 595-602 DOI: 10.14102/j.cnki.0254-5861.2011-2989
May 15, 2021
coordination polymer, structure, 3D network, photocatalysis,1,4-bis(2-methyl-imidazol-1-yl)butane
ABSTRACT
Two copper(II) coordination polymers {[Cu(bib)(nip)]·1.5H2O}n (1) and [Cu2(bib)(glu)2]n (2) (bib = 1,4-bis(2-methyl-imidazol-1-yl)butane, H2nip = 5-nitroisophthalic acid, H2glu = glutaric acid) were synthesized by the hydrothermal method and characterized by single-crystal X-ray diffraction, elemental analyses, IR and solid-state diffuse-reflection spectra. 1 forms a 2D network with the point symbol of (44·62) and 2D ® 2D polythreaded network. 2 constructs the 6-connected 3D network based on the [Cu2(COO)2] dimer with the point symbol of (44·610·8). The energy band gaps (Eg) of 1 and 2 were 2.453 and 2.162 eV, respectively. 1 and 2 present high photocatalytic activity for the degradation of methylene blue under visible light irradiation. -
ArticleSyntheses, Crystal Structures, Thermal and Fluorescent Properties of Two New Bearing Bi(III) Supramolecular CompoundsLU Wei-Hong, XU Ting, YANG Fan, SUN Jun-Bin, CHEN Man-Sheng* and YAN Qun-Xuan*
Chin. J. Struct. Chem. 2021, 40, 603-609 DOI: 10.14102/j.cnki.0254-5861.2011-2983
May 15, 2021
Bi(III) supramolecular compounds, crystal structure, fluorescence, thermal stability
ABSTRACT
Two new bearing Bi(III) supramolecular compounds [Bi(pydcH)3(Bi(pydcH)(pydcH2)(pydc) (Bi(pydcH)(pydcH2)(pydc)] (1) and {[Bi(pydcH)3]·(H2O)5(Dmap)}2 (2) have been successfully synthesized via hydrothermal reaction (pydcH2 = 2,6-pyridine dicarboxylate, Dmap = 4-dimethylamiopyridine). They have been structurally determined by single-crystal X-ray analysis, and characterized by fluorescence analysis and thermogravimetric analysis (TG). Both compounds 1 and 2 are of the same triclinic system with different structures. The decomposition mechanisms of compounds 1 and 2 are discussed. Compared to 1, lots of small molecules were possibly removed from compound 2 below 250℃. In addition, the photoluminescence properties were also investigated. -
![A Stable Luminescent MOF Constructed by Bis(4-pyridyl)thiazolo[5,4-d]thiazole Containing Multi-electron Donor-acceptor Core 2011-2992](/Site/default/Uploads/20220719/55[26].png "A Stable Luminescent MOF Constructed by Bis(4-pyridyl)thiazolo[5,4-d]thiazole Containing Multi-electron Donor-acceptor Core 2011-2992")
ArticleA Stable Luminescent MOF Constructed by Bis(4-pyridyl)thiazolo[5,4-d]thiazole Containing Multi-electron Donor-acceptor CoreLI Zeng-Hui, HE Liang, GUO Yu-Jun, LUO Ming-Bu and LIN Qi-Pu*
Chin. J. Struct. Chem. 2021, 40, 610-614 DOI: 10.14102/j.cnki.0254-5861.2011-2992
May 15, 2021
thiazolo-thiazole, X-ray crystallography, water-stability, luminescence
ABSTRACT
Constructed from 2,5-bis(4-pyridyl) thiazolo[5,4-d]thiazole (Py2TTz), sulfate anions and metal ions Cd(II), a new 3D luminescent metal-organic framework (LMOF) with good water stability is synthesized under solvothermal condition. [Cd(Py2TTz)(SO4)]n (Py2TTz = 2,5-bis(4-pyridyl) thiazolo[5,4-d]thiazole). It crystallizes in tetragonal space group P421m with a = 6.830(3), b = 6.830(3), c = 17.676(12) Å, V = 824.5(8) Å3, Z = 4, Mr = 504.83, Dc = 2.033 g·cm-3, F(000) = 496, GOOF = 1.088, the final R = 0.0434 and wR = 0.0948 for 6301 reflections with I > 2σ(I). Upon excitation at 370 nm, the emission peak of the compound appears at 455 nm, which has a slight redshift compared to the free ligand Py2TTz. The compound has potential to be a luminescence sensing material. -
ArticleCrystal Structures, Terahertz Spectra and Dye Adsorption Performance of Three Lanthanide-bisphosphonate Complexes Containing Keggin PolyoxometalatesWANG Zhi-Qiang, PAN Xun, LU Yan-Lei, LI Ying-Yu, YANG Yu-Ping, XIN Xiu-Lan and JIN Qiong-Hua*
Chin. J. Struct. Chem. 2021, 40, 615-624 DOI: 10.14102/j.cnki.0254-5861.2011-2987
May 15, 2021
lanthanide complexes, POMS, tetraethyl ethylenediphosphonate, structure, terahertz time-domain spectroscopy (THz-TDS)
ABSTRACT
Three lanthanide complexes [LnL3(H2O)]PMo12O40·CH3CN (Ln = Dy3+ for 1, Ln = Ho3+ for 2, Ln = Lu3+ for 3, L = tetraethyl ethylenediphosphonate) have been synthesized, and characterized by single-crystal X-ray diffraction, elemental analysis, IR, PXRD, thermogravimetric analysis and terahertz time-domain spectroscopy (THz-TDS). Structural analysis results show that they have the same coordination mode and similar steric structures. Complexes 1～3 all crystallize in the monoclinic crystal system with space group P21/c. The centered Ln(Ⅲ) obtained a seven-coordinated mononuclear structure by linking with three tetraethyl ethylenediphosphonates and one water molecule, resulting in a three-dimensional supramolecular structure through hydrogen bonding. The three complexes have good adsorption properties for rhodamine B (RhB) in powder state. Moreover, terahertz time-domain spectroscopy (THz-TDS) was applied to represent the structures of complexes and ligands, which will provide useful information for establishing bridge between THz and complex structure in coordination chemistry. -
![Solvothermal Synthesis, Crystal Structure and Property of a Three-dimensional Fe(II) Complex: [Fe(INAIP)(DMF)]n·0.5nDMF 2011-2976](/Site/default/Uploads/20220719/33[23].png "Solvothermal Synthesis, Crystal Structure and Property of a Three-dimensional Fe(II) Complex: [Fe(INAIP)(DMF)]n·0.5nDMF 2011-2976")
ArticleSolvothermal Synthesis, Crystal Structure and Property of a Three-dimensional Fe(II) Complex: [Fe(INAIP)(DMF)]n·0.5nDMFCHEN Man-Sheng*, DENG Yi-Fang, ZHANG Chun-Hua, SHENG Liang-Bing, LU Wei-Hong and SUN Jun-Bin
Chin. J. Struct. Chem. 2021, 40, 625-630 DOI: 10.14102/j.cnki.0254-5861.2011-2976
May 15, 2021
Fe complex, solvothermal synthesis, crystal structure, adsorption
ABSTRACT
A Fe-based metal-organic framework, [Fe(INAIP)(DMF)]n·0.5nDMF (1), has been synthesized by the reaction of 5-(isonicotinamido)isophthalic acid (H2INAIP) with FeSO4∙7H2O under DMF reaction solvent. Single-crystal X-ray diffraction analysis indicates that complex 1 displays a two-fold interpenetrated three-dimensional (3D) framework with sra topology. The TG, magnetic and adsorption properties of the complex were also studied. -
ArticleSynthesis, Crystal Structure and Characterization of a New Manganese(II) Complex with o-Benzoylbenzoic Acid
LI Wei*, LI Chang-Hong*, ZHOU Shui-Qi, LI Yu-Lin and KUANG Yun-Fei
Chin. J. Struct. Chem. 2021, 40, 631-636 DOI: 10.14102/j.cnki.0254-5861.2011-3057
May 15, 2021
manganese(II) complex, spectrum analysis, thermal stability, magnetic property
ABSTRACT
A new manganese(II) complex [Mn(C14H9O3)2(C12H8N2)2]·4H2O (1) was synthesized with o-ben- zoylbenzoic acid, manganese sulfate and 1,10-phenanthroline (phen) in the mixture of acetonitrile and water solvent. It crystallizes (C52H42MnN4O10, Mr = 937.83) in monoclinic, space group P21/n with a = 13.3528(5), b = 17.6963(6), c = 19.7889(7) Å, β = 109.647(4)º, V = 4403.8(3) Å3, Dc = 1.415 g/cm3, Z = 4, F(000) = 1948, μ(MoKα) = 0.368 mm-1, R = 0.0404 and wR = 0.0956. The crystal structure shows that the manganese ion is coordinated with two oxygen atoms from two o-benzoylbenzoic acid molecules and four nitrogen atoms from two phen molecules, forming a distorted octahedral coordination geometry. The TG, spectrum analysis and magnetic properties of 1 were studied. -
ArticleSolvothermal Synthesis and Characterization of Two Cd(II) Coordination Polymers with Isomeric Multi-carboxylate LigandsCAI Hua*, LI Na, LI Yan and AN Dong-Min
Chin. J. Struct. Chem. 2021, 40, 637-645 DOI: 10.14102/j.cnki.0254-5861.2011-2995
May 15, 2021
isomeric, semirigid multicarboxylate, photoluminescent properties
ABSTRACT
In this work two isomeric semi-rigid multi-carboxylate ligands 3,5-bi(3-carboxyphenoxy)benzoic acid (3-H3BCP), 3,5-bi(4-carboxyphenoxy)benzoic acid (4-H3BCP) and two rigid ligands (bis-triazole 4-(4-(4H-1,2,4-triazol-4-yl)phenyl)-4H-1,2,4-triazole (L1), 2-(1H-pyrazol-3-yl)pyrazine (L2)) have been employed to react with Cd(II) salts under similar solvothermal reactions. Two novel Cd(II) mixed-ligand coordination polymers, namely, {[Cd3(3-BCP)2(L1)]·3H2O}n (1) and [Cd(4-HBCP)(L2)]n (2), have been isolated. 1 displays a rare 2D cluster-based network while 2 displays a 3D supramolecular network through weak interactions. Solid-state luminescent properties and thermal analyses of 1 and 2 also have been determined, indicating strong fluorescent emissions and good thermal stabilities. Different coordination modes of two semi-rigid multi-carboxylate ligands and L1 and L2 also have been briefly discussed, which also reveal the great potential in the construction of these novel mixed-ligand luminescent frameworks with diverse structural motifs and unique functional properties. -
ArticleA Sensitive Material for Specifically Treating Tetracycline in Water Environment
OU Min-Rui*, ZHANG Zi-Hui, WEN Yu-Kai, XU Xiao-Ping and YANG Huang-Hao*
Chin. J. Struct. Chem. 2021, 40, 646-652 DOI: 10.14102/j.cnki.0254-5861.2011-2984
May 15, 2021
complex material, antibody, specificity, tetracycline, water treatment
ABSTRACT
There are currently many materials for treating residual antibiotics in the environment, but none of them can specifically remove antibiotics. In addition, these materials are not sensitive enough to low concentrations of antibiotics. Here we show that a sensitive and specific material was developed by the preparation of magnetic Fe3O4-PAMAM-antibody complexes for treating tetracycline. The prepared antibody complexes can specifically treat tetracycline from aqueous solutions and the tetracycline removal ability by adsorption was also investigated. Controlled experiments were carried out with the effects of solution pH, temperature, and initial concentration of the tetracycline. The tetracycline was completely removed within 35 min at room temperature 30 °C with the maximum removal rate of almost 100%. Therefore, this material for specifically combining antigen and antibody to treat tetracycline indicated good application prospects for the waste water treatment. -
ArticleFirst Isolation and Confirmation of Sterol Based on β-sitosterol Skeleton from the Leaves of Podocarpusnagi Planted in Fujian, Preliminary in vitro Anticancer Activity and the Crystal Structure
YANG Yang, YONG Jian-Ping*, OLAGOKE Zacchaeus Olatunde and LU Can-Zhong*
Chin. J. Struct. Chem. 2021, 40, 653-658 DOI: 10.14102/j.cnki.0254-5861.2011-2981
May 15, 2021
Podocarpusnagi, crystal structure, sterols, isolation, anticancer evaluation
ABSTRACT
The crystal of (24R)-3β,5α-dihydroxy-24-ethyl-5α-cholestan-6-one (1) was isolated from the leaves of P. nagi planted in Fujian for the first time with the same skeleton as 26,27-dinorcholest-5-en-3-β-ol (2) and β-sitosterol (3) that have been reported before. Compound 1 crystallizes in monoclinic, space group P21 with a = 10.8482(4), b = 7.3671(3), c = 33.7860(15) Å, β = 93.103(4)°, V = 2696.21(19) Å3, Z = 75, Mr = 446.70, ρcalc = 1.145 g/cm3, F(000) = 1032, μ = 0.572 mm–1, GOOF = 1.034, the final R = 0.0467 and wR = 0.1129 for 6989 observed reflections with I > 2σ(I). Compound 2 was selected to evaluate for their preliminary in vitro anticancer activity against four cancer cell lines for the first time. The results showed that compound 2 exhibited great inhibition against gastric cancer, breast cancer MCF-7, lung cancer A549 and Helacell lines with the inhibitions of 89.16% ±1.17, 97.02%±0.53, 47.20% ±2.58 and 36.89%±1.22 respectively at the concentration of 1.4×10-2 M, which means that we found the new anticancer compound in this plant medicine. -
![Synthesis, Crystal Structure and Insecticidal Activities of (4aR,7aS)-6-Benzyl-1-((R)-2-(2-chlorophenyl)-4,5-dihydrothiazole-4-carbonyl)hexahydro-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione 2011-2974](/Site/default/Uploads/20220719/00[20].png "Synthesis, Crystal Structure and Insecticidal Activities of (4aR,7aS)-6-Benzyl-1-((R)-2-(2-chlorophenyl)-4,5-dihydrothiazole-4-carbonyl)hexahydro-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione 2011-2974")
ArticleSynthesis, Crystal Structure and Insecticidal Activities of (4aR,7aS)-6-Benzyl-1-((R)-2-(2-chlorophenyl)-4,5-dihydrothiazole-4-carbonyl)hexahydro-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
LIU Jing-Bo*, QIN Na, WANG Yuan-Hong, LI Yu-Xin* and LI Zheng-Ming
Chin. J. Struct. Chem. 2021, 40, 659-665 DOI: 10.14102/j.cnki.0254-5861.2011-2974
May 15, 2021
synthesis, crystal structure, insecticidal activity, calcium imaging
ABSTRACT
The title compound (4aR,7aS)-6-benzyl-1-((R)-2-(2-chlorophenyl)-4,5-dihydrothiazole-4-carbonyl)- hexahydro-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione (C24H22ClN3O3S) was synthesized, and its chemical structure was confirmed by 1H NMR, 13C NMR and single-crystal X-ray diffraction. The crystal of the title compound belongs to monoclinic system, space group C2/c with a = 28.929(6), b = 7.858(16), c = 22.936(5) Å, β = 125.20(3)°, V = 4221.4(15) Å3, Z = 8, Dc = 1.473 g/cm3, μ(MoKa) = 0.314 mm–1, the final R = 0.0629 and wR = 0.1708 for 2812 observed reflections with I > 2σ(I). The preliminary insecticidal activity indicated that the title compound exhibited good and promising insecticidal activities against Mythimna separata, Plutella xylostella and Culex pipiens pallens. Moreover, the calcium imaging experiment indicated that the title compound can activate intracellular calcium channels to release the stored calcium ion from endoplasmic reticulum (ER) to cytoplasm of Mythimna separata. -
ArticleDesign, Synthesis and Biological Activity of N-Sulfonyl Aromatic Amide Derivatives
LIU Wen-Rui, HUA Xue-Wen*, ZHOU Sha, YUAN Feng-Ying, WANG Gui-Qing*, LIU Yi and XING Xiao-Ran
Chin. J. Struct. Chem. 2021, 40, 666-674 DOI: 10.14102/j.cnki.0254-5861.2011-2991
May 15, 2021
heterocyclic amide, synthesis, crystal structure, fungicidal activity, nematicidal activity
ABSTRACT
Fifteen novel N-sulfonyl aromatic amide derivatives were designed and synthesized, and the structures were characterized by 1H- and 13C-NMR, EA and HRMS. The crystal structures of compounds I-8 and I-9 were obtained from X-ray diffraction: I-8 is of triclinic system, Mr = 372.35, space group P21/n with a = 7.9151(10), b = 8.5637(11), c = 12.2022(15) Å, β = 86.865(2)º, V = 807.09(18) Å3, Z = 2, F(000) = 384, Dc = 1.532 g/cm3, the final R = 0.0408 and wR = 0.1068 for 2836 unique reflections with 2435 observed ones (I > 2σ(I)). I-9 belongs to triclinic system, Mr = 407.39, space group P21/n, with a = 8.4911(8), b = 8.6053(9), c = 14.5808(15) Å, β = 77.1190(10)º, V = 995.44(17) Å3, Z = 2, F(000) = 416, Dc = 1.359 g/cm3, the final R = 0.0567 and wR = 0.1779 for 3475 unique reflections with 2392 observed ones (I > 2σ(I)). The preliminary bioassay results indicated that the target compounds showed weak nematicidal activity, while compound I-5 displayed good fungicidal activity against Colletotrichum capsici with the inhibition rate of 61.7%. -
ArticleSyntheses, Structures and Anticancer Activities of Two Tri(o-halobenzyl)tin Substituted BenzoatesTAN Xu-Liang, ZHANG Fu-Xing*, HE Li-Fang, GUI Shi-Yin, ZHANG Yi-Ling, ZHU Xiao-Ming, SHENG Liang-Bing, FENG Yong-Lan, YU Jiang-Xi and JIANG Wu-Jiu
Chin. J. Struct. Chem. 2021, 40, 675-681 DOI: 10.14102/j.cnki.0254-5861.2011-3080
May 15, 2021
tri(o-chlorobenzyl)tin 2,4,6-trimethylbenzoate, tri(o-bromobenzyl)tin salicylate, crystal structure, quantum chemistry, in vitro antitumor activity
ABSTRACT
Tri(o-chlorobenzyl)tin 2,4,6-trimethylbenzoate (1) and tri(o-bromobenzyl)tin salicylate (2) were synthesized and characterized by elemental analysis, IR spectroscopy, NMR (1H, 13C and 119Sn), thermogravimetric analysis, and single-crystal X-ray diffraction. The initio calculation and in vitro anticancer activity test were performed for compounds 1 and 2. They are both single tin nucleus structures and the tin atoms were tetracoordinated in a distorted tetrahedral configuration; Compounds 1 and 2 showed stronger anticancer activity than cisplatin in human cervical cancer cells (Hela), liver cancer cells (HuH-7), non-small cell lung cancer cells (A549), lung adenocarcinoma cells (H1975) and breast cancer (MCF-7).
- Address: Fuzhou High & New Technology Industrial Zone, Shangjie, Minhou, Fuzhou, Fujian 350108, China
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