A novel imidazole derivative with functional group and π-conjugated system, 1- [trans-4-（4-diethylaminostyryl）phenyl]imidazole （abbreviated as L）, and its Con complex （COCl2L4）2 （Co2C168H184N24Cl4, Mr = 2799....A novel imidazole derivative with functional group and π-conjugated system, 1- [trans-4-（4-diethylaminostyryl）phenyl]imidazole （abbreviated as L）, and its Con complex （COCl2L4）2 （Co2C168H184N24Cl4, Mr = 2799.05 ） have been synthesized and the crystal structure of the latter was determined by X-ray diffraction. The crystal is of triclinic, space group PI with a = 8.823（3）, b = 18.799（7）, c =23.065（9） A, α = 77.349（6）, β = 83.128（7）, ）, γ= 80.942（3）°, V = 3671.5（12） A^3, Z = 1, Dc = 1.266 g/cm^3,/z = 0.361 mm^-1 F（000） = 1482, the final R = 0.0587 and wR = 0.1284 for 6562 observed reflections with I 〉 2σ（I）. In the molecular structure of （COCl2L4）2, there are two crystallographically unique units. The Co^Ⅱ atoms are six-coordinated by four N atoms from four imidazole ligands （L） and two Cl atoms to form a distorted octahedral geometry. The optical properties of complex （COCl2L4）2 have been experimentally studied.展开更多
A Schiff base DSH （DSH = （4-dipropylanilino-styryl） hydrazine） has been synthe- sized and fully characterized by 1H NMR, 13C NMR, ESI-MS, elemental analysis and single-crystal X-ray diffraction analysis. It crysta...A Schiff base DSH （DSH = （4-dipropylanilino-styryl） hydrazine） has been synthe- sized and fully characterized by 1H NMR, 13C NMR, ESI-MS, elemental analysis and single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group Pi, with a = 8.447（5）, b = 10.543（5）, c = 14.540（5） A, a = 78.600（5）, β = 78.222（5）, y = 78.247（5）, V= 1225（1） A3, Z = 2, D,. -- 1.103 g/m3, F（000） = 444, Mr = 406.60, μ= 0.066 mm, the final R = 0.0414 and wR = 0.1065 for 8691 observed reflections with I 〉 2（/）. The structural analysis revealed that the molecule possesses good planar structure. The absorption spectra and one-photon fluorescence in different solvents were experimentally studied. The result indicates that the compound exhibits intense fluorescent emission bands in protic solvents, such as ethanol and methanol. Quantum chemical calculations based on time-dependent density functional theory （TD-DFT） at the level of TD-DFT/B3LYP/6-31G were performed to investigate the UV absorption spectrum, and influence of solvents on the fluorescence spectra is analyzed based on the optimized structure at the level of B3LYP/6-31G（d）.展开更多
UbcH5c belongs to the ubiquitin-conjugating enzyme family and plays an important role in catalyzing ubiquitination during TNF-α–triggered NF-κB activation. Therefore, UbcH5c is a potent therapeutic target for the t...UbcH5c belongs to the ubiquitin-conjugating enzyme family and plays an important role in catalyzing ubiquitination during TNF-α–triggered NF-κB activation. Therefore, UbcH5c is a potent therapeutic target for the treatment of inflammatory and autoimmune diseases induced by aberrant activation of NF-κB. In this study, we established a stable expression system for recombinant UbcH5c and solved the crystal structure of UbcH5c belonging to space group P22_12_1 with one molecule in the asymmetric unit. This study provides the basis for further study of UbcH5c including the design of UbcH5c inhibitors.展开更多
I. INTRODUCTIONIn the preceding paper we have reported that in a forked conjugative thienylpolyenic system with two electron-attracting groups at one end, the structural
(E)-[(2-Cyclohexenyl)vinyl]triaryltin (aryl=phenyl, p-tolyl) were synthesized and characterized by elemental analysis, IR, H-1 NMR spectroscopy. The crystal structure of (E)-[(2-cyclohexenyl)vinyl]triphenyltin was als...(E)-[(2-Cyclohexenyl)vinyl]triaryltin (aryl=phenyl, p-tolyl) were synthesized and characterized by elemental analysis, IR, H-1 NMR spectroscopy. The crystal structure of (E)-[(2-cyclohexenyl)vinyl]triphenyltin was also determined by the X-ray diffraction. Experiments show that this compound has the conjugated system, which makes it have possible bioactivity and antitumor activity.展开更多
A new compound 1-[trans-4-((N-ethylcarbazolyl) vinyl) phenyl]imidazole(C25H22N3,Mr=364.46)has been synthesized,and its crystal structure was determined by single-crystal X-ray diffraction method.The crystal is of mono...A new compound 1-[trans-4-((N-ethylcarbazolyl) vinyl) phenyl]imidazole(C25H22N3,Mr=364.46)has been synthesized,and its crystal structure was determined by single-crystal X-ray diffraction method.The crystal is of monoclinic,space group P21/c with a=9.298(2) A,b=8.648(2) A,c=25.394(7) A,β=110.46(3)°,V=1912.9(8) A3,Z=4,Dc=1.266g/cm3,μ=0.075mm-1,F(000)=772,The structure was refined to R=0.0685 and wR=0.1612 for 3570 unique reflections with Rint=0.0645.The structural determination shows that the molecular structure is a perfectly planar π-conjugated system,and there is a high electronic delocalization in the molecule.The compound shows photoluminescence with a maximum emission at 439nm and a shoulder emission at 458nm upon the maximum-excitation wavelength at 264nm.展开更多
基金This work was supported by the National Natural Science Foundation of China (50532030, 50335050, and 50325311) and Education Committee of Anhui Province (2006KJ158B)
文摘A novel imidazole derivative with functional group and π-conjugated system, 1- [trans-4-（4-diethylaminostyryl）phenyl]imidazole （abbreviated as L）, and its Con complex （COCl2L4）2 （Co2C168H184N24Cl4, Mr = 2799.05 ） have been synthesized and the crystal structure of the latter was determined by X-ray diffraction. The crystal is of triclinic, space group PI with a = 8.823（3）, b = 18.799（7）, c =23.065（9） A, α = 77.349（6）, β = 83.128（7）, ）, γ= 80.942（3）°, V = 3671.5（12） A^3, Z = 1, Dc = 1.266 g/cm^3,/z = 0.361 mm^-1 F（000） = 1482, the final R = 0.0587 and wR = 0.1284 for 6562 observed reflections with I 〉 2σ（I）. In the molecular structure of （COCl2L4）2, there are two crystallographically unique units. The Co^Ⅱ atoms are six-coordinated by four N atoms from four imidazole ligands （L） and two Cl atoms to form a distorted octahedral geometry. The optical properties of complex （COCl2L4）2 have been experimentally studied.
基金Supported by the National Natural Science Foundation of China(21401024,21402029)Natural Science Foundation of Anhui Province(1508085MB21)+5 种基金Science and Technology Plan Project of Anhui Province(1301042112)National Students Research Training Program(201510371013)Students Research Training Program of Education Committee of Anhui Province(201510371040)Natural Science Foundation of Education Committee of Anhui Province(2014KJ015,KJ2016A550)Doctoral Startup Foundation of Fuyang Normal College(FSB201501010)Major Incubator Fund in Science and Technology of Fuyang Normal College(KJFH201606)
文摘A Schiff base DSH （DSH = （4-dipropylanilino-styryl） hydrazine） has been synthe- sized and fully characterized by 1H NMR, 13C NMR, ESI-MS, elemental analysis and single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group Pi, with a = 8.447（5）, b = 10.543（5）, c = 14.540（5） A, a = 78.600（5）, β = 78.222（5）, y = 78.247（5）, V= 1225（1） A3, Z = 2, D,. -- 1.103 g/m3, F（000） = 444, Mr = 406.60, μ= 0.066 mm, the final R = 0.0414 and wR = 0.1065 for 8691 observed reflections with I 〉 2（/）. The structural analysis revealed that the molecule possesses good planar structure. The absorption spectra and one-photon fluorescence in different solvents were experimentally studied. The result indicates that the compound exhibits intense fluorescent emission bands in protic solvents, such as ethanol and methanol. Quantum chemical calculations based on time-dependent density functional theory （TD-DFT） at the level of TD-DFT/B3LYP/6-31G were performed to investigate the UV absorption spectrum, and influence of solvents on the fluorescence spectra is analyzed based on the optimized structure at the level of B3LYP/6-31G（d）.
基金supported by the National Natural Science Foundation of China(grants 21372078,81302697 and 81230090)the National S&T Major Project of China(grant 2013ZX09507004)+1 种基金the Shanghai Committee of Science and Technology(grant 14431902400)the Fundamental Research Funds for the Central Universities
文摘UbcH5c belongs to the ubiquitin-conjugating enzyme family and plays an important role in catalyzing ubiquitination during TNF-α–triggered NF-κB activation. Therefore, UbcH5c is a potent therapeutic target for the treatment of inflammatory and autoimmune diseases induced by aberrant activation of NF-κB. In this study, we established a stable expression system for recombinant UbcH5c and solved the crystal structure of UbcH5c belonging to space group P22_12_1 with one molecule in the asymmetric unit. This study provides the basis for further study of UbcH5c including the design of UbcH5c inhibitors.
文摘I. INTRODUCTIONIn the preceding paper we have reported that in a forked conjugative thienylpolyenic system with two electron-attracting groups at one end, the structural
文摘(E)-[(2-Cyclohexenyl)vinyl]triaryltin (aryl=phenyl, p-tolyl) were synthesized and characterized by elemental analysis, IR, H-1 NMR spectroscopy. The crystal structure of (E)-[(2-cyclohexenyl)vinyl]triphenyltin was also determined by the X-ray diffraction. Experiments show that this compound has the conjugated system, which makes it have possible bioactivity and antitumor activity.
基金supported by a grants for the Education Committee of Anhui Province(KJ2010B126)
文摘A new compound 1-[trans-4-((N-ethylcarbazolyl) vinyl) phenyl]imidazole(C25H22N3,Mr=364.46)has been synthesized,and its crystal structure was determined by single-crystal X-ray diffraction method.The crystal is of monoclinic,space group P21/c with a=9.298(2) A,b=8.648(2) A,c=25.394(7) A,β=110.46(3)°,V=1912.9(8) A3,Z=4,Dc=1.266g/cm3,μ=0.075mm-1,F(000)=772,The structure was refined to R=0.0685 and wR=0.1612 for 3570 unique reflections with Rint=0.0645.The structural determination shows that the molecular structure is a perfectly planar π-conjugated system,and there is a high electronic delocalization in the molecule.The compound shows photoluminescence with a maximum emission at 439nm and a shoulder emission at 458nm upon the maximum-excitation wavelength at 264nm.
