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Manfredo Hrner Almir Luis Brancher Angela Silva Jairo Bordinhao Ccilia M. Mssmer 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(5):o303-o304
The crystal structure of the title compound, C14H12N4O3, shows that the stereochemistry about the N=N double bond of the N=N—N(H) moiety is trans. The whole molecule is almost planar (r.m.s. deviation = 0.0654 Å), the interplanar angle between the phenyl rings being 0.7 (1)° and the largest interplanar angle being that between the phenyl ring and the nitro group of the 4‐nitrophenyl substituent [11.5 (2)°]. Intermolecular N—H⋯O interactions between molecules related by translation give rise to chains along the [110] and [10] directions, and these chains are held together by N⋯O π–π interactions. An unequal distribution of the double‐bond character among the N atoms suggests a delocalization of π electrons over the diazoamine group and the adjacent aryl substituents. 相似文献
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Muhammad Kaleem Khosa Masood Parvez Muhammad Mazhar Saqib Ali Sadiq‐ur‐Rehman 《应用有机金属化学》2005,19(1):202-202
The germanium atom in [(C6H5)3GeCH(4‐ClC6H4)CH2C(C6H5)2OH] is in a distorted tetrahedral geometry. Steric hindrance precludes O? H···O intra‐ or inter‐molecular bonding. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
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Determination of a novel phosphodiesterase4 inhibitor, 3‐[1‐(3cyclopropylmethoxy‐4‐difluoromethoxybenzyl)‐1H‐pyrazol‐3‐yl]‐benzoic acid (PDE‐423) in rat plasma using liquid chromatography–tandem mass spectrometry 下载免费PDF全文
Woon‐Ki Cho Hyewon Seo Sung Heum Choi Hyun Jeong Kwak Hyae Gyeong Cheon Dong Ju Jeon Sang Kyum Kim Myung Ae Bae Jin Sook Song 《Biomedical chromatography : BMC》2015,29(3):321-324
A method for determining a novel phosphodiesterase‐4 inhibitor, 3‐[1‐(3cyclopropylmethoxy‐4‐difluoromethoxybenzyl)‐1H‐pyrazol‐3‐yl]‐benzoic acid (PDE‐423), in rat plasma was developed and validated using liquid chromatography–tandem mass spectrometry for further pharmacokinetic study for development as a novel anti‐asthmatic drug. PDE‐423 in the concentration range of 0.02–10 µg/mL was linear with a correlation coefficient of >0.99, and the mean intra‐ and inter‐assay precisions of the assay were 7.50 and 3.86%, respectively. The validated method was used successfully for a pharmacokinetic study of PDE‐423 in rats. Copyright © 2014 John Wiley & Sons, Ltd. 相似文献
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R. Hema V. Parthasarathi K. Sarkunam M. Nallu Anthony Linden 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(12):o703-o705
In both of the title compounds, C23H19ClN2O, (I), and C23H18Cl2N2O, (II), the molecular packing is influenced by weak intermolecular C—H⋯O and C—H⋯π interactions, but despite the chemical similarity of the compounds, the packing in (II) is entirely different from that observed in (I). 相似文献
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Lakshminarasimhan Damodharan Vasantha Pattabhi Manoranjan Behera Sambasivarao Kotha 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(4):o216-o218
The title compounds, C19H19I2NO3 and C19H19Br2NO3, are derivatives of α‐aminoisobutyric acid with halogen substituents at the para and meta positions, respectively. The ethoxycarbonyl and formamide side chains attached to the Cα atom of the molecule adopt extended and folded conformations, respectively. The crystal structures are stabilized by N—H⃛O, C—H⃛O, C—Br⃛O and C—I⃛O interactions. 相似文献
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Nevzat Karaday ükriye akmak Mustafa Odabaolu Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(5):o303-o305
The title 4,4′‐disubstituted diphenyl‐1,3‐triazines, C14H15N3, (I), C12H9ClFN3, (II), and C13H12FN3, (III), each contain a triazene group (–N=N—NH–) having an extended conformation. The dihedral angles between the two benzene rings in (I), (II) and (III) are 4.3, 3.4 and 6.5°, respectively. The molecules are almost entirely planar, with maximum deviations from the mean planes of 0.1087 (2), −0.1072 (7) and 0.1401 (3) Å, respectively. In each compound, the molecules are linked by N—H⋯N hydrogen bonds to form chains and pack similarly in the crystal structures. 相似文献
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《Journal of separation science》2017,40(21):4135-4141
Enantioselective biodistribution studies of 1‐[4‐(2‐methoxyethyl)phenoxy]‐3‐[2‐(2‐methoxyphenoxy)ethylamino]‐2‐propanol hydrochloride (TJ0711), a novel antihypertensive agent, require the accurate and precise quantification of each TJ0711 enantiomer in biological fluids and tissues. Here we report a simple and sensitive liquid chromatography with tandem mass spectrometry method for simultaneous determination of (R )‐TJ0711 and (S )‐TJ0711 in rat plasma and tissue samples using protein precipitation. The influence of column type, temperature, mobile phase composition, and flow rate on the retention and enantioselectivity was evaluated. The separation of the TJ0711 enantiomers was ultimately achieved on a SUMICHIRAL OA‐2500 column in 15 min using isocratic elution with ethanol/hexane (40:60) at a flow rate of 0.8 mL/min. Good linearities of spiked analyte concentration from 5 to 2000 ng/mL were achieved and the correlation coefficients (R ) were greater than 0.99. The intra‐ and inter‐day accuracy and precision for both analytes were <15% at all concentration levels, and the extraction recoveries were consistent among the five quality control concentrations. This assay was successfully applied to quantify plasma and tissue concentrations of TJ0711 enantiomers in a preclinical study. 相似文献
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Hartmut Fuess Michaela Schwarz Erich F. Paulus Jens Hartung Ingrid Svoboda 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(7):o386-o388
The title compound, C20H18ClNOS2, is a thiazole‐derived thiohydroxamic acid O‐ester. The value of Z′ is 3 and the asymmetric unit comprises three molecules of identical helicity along the N—O bond. Two of these show an anti and the third a syn arrangement of substituents attached in positions 3 and 4 to the 1,3‐thiazole nucleus. 相似文献
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Kevin J. Coutinho Ron S. Dickson George A. Koutsantonis Brian W. Skelton Allan H. White Prof. Dr. 《无机化学与普通化学杂志》2008,634(4):669-674
Syntheses of the array of heterobimetallic complexes [(OC)3M(μ‐PPh2)2(μ‐O‐C(CHMe(CH2)2PPh2)RhL], M = Cr, Mo, W, L = tBuNC, are described, extending the previous study of the counterpart array for L = CO. A single crystal X‐ray structure determination is reported for the M = Mo adduct, enabling comparison with its previously reported L = CO counterpart, for which an improved redetermination is also reported. In the present complex the tBuNC ligand is found to be much more weakly bound (Rh‐C 2.026(5) Å) than the carbonyl group it displaces (Rh‐C 1.945(2) Å) with concomitant minor impact on the remainder of the rhodium ambience. 相似文献
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Narayan S. Hosmane Chong Zheng 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(5):525-527
The title dimer, bis[1‐cyclopentadienyl‐2‐methyl‐1‐titana‐3‐trimethylsilyl‐2,3‐dicarba‐closo‐hexaborane(6)], [Ti(C5H5)(C6H16B4Si)]2, reveals that the centrosymmetric molecule consists of two bent‐sandwich titanacarboranes bridged by the B—H—Ti bonds. The average bond distances are Ti—B 2.445 (3), Ti—C(cage) 2.334 (2) and Ti—C(Cp) 2.376 (3) Å, and the corresponding bond angles are Cp—Ti—Cp 163.2 (1) and Cp—Ti—Cb (Cb = C2B3 face) 139.9 (1)°; the Ti—H separations are 2.10 (2) and 2.19 (2) Å. 相似文献
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Mallinath B. Hadimani Raymond J. Kessler Jason A. Kautz Anjan Ghatak Anupama R. Shirali Heather O'Dell Charles M. Garner Kevin G. Pinney 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(6):o330-o332
In the crystal structure of the title compound, C32H39NO7Si, all geometric parameters fall within experimental error of expected values. The analysis of molecular‐packing plots reveals an infinite two‐dimensional linear array running parallel to the b axis, formed by one N—H?O intermolecular hydrogen‐bonding interaction. Several potential C—H?O interactions are also present. 相似文献
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Ayumi Takahashi Jung‐Ching Hsu Tomoya Higashihara Mitsuru Ueda Wen‐Chang Chen 《Journal of polymer science. Part A, Polymer chemistry》2011,49(12):2577-2587
New all‐conjugated block copolythiophene, poly(3‐hexylthiophene)‐block‐poly(3‐(4′‐(3″,7″‐dimethyloctyloxy)‐3′‐pyridinyl)thiophene) (P3HT‐b‐P3PyT) was successfully prepared by Grignard metathesis polymerization. The supramolecular interaction between [6,6]‐phenyl‐C61‐butyric acid methyl ester (PCBM) and P3PyT was proposed to control the aggregated size of PCBM and long‐term thermal stability of the photovoltaic cell, as evidenced by differential scanning calorimetry (DSC), transmission electron microscopy (TEM), and optical microscopy. The effect of different solvents on the electronic and optoelectronic properties was studied, including chloroform (CL), dichlorobenzene (DCB), and mixed solvent of CL/DCB. The optimized bulk heterojunction solar cell devices using the P3HT‐b‐P3PyT/PCBM blend showed a power conversion efficiency of 2.12%, comparable to that of P3HT/PCBM device despite the fact that former had a lower crystallinity or absorption coefficient. Furthermore, P3HT‐b‐P3PyT could be also used as a surfactant to enhance the long‐term thermal stability of P3HT/PCBM‐based solar cells by limiting the aggregated size of PCBM. This study represents a new supramolecular approach to design all‐conjugated block copolymers for high‐performance photovoltaic devices. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011. 相似文献
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Lianming Wu Marcos N. Eberlin Yuri E. Corilo David Q. Liu Hao Yin 《Journal of mass spectrometry : JMS》2009,44(9):1389-1394
A novel ion/molecule reaction was observed to occur under electrospray ionization (ESI), atmospheric pressure chemical ionization (APCI), and atmospheric pressure photo ionization (APPI) conditions, leading to dimerization of ionized 4‐(methyl mercapto)‐phenol followed by fast H· loss. The reaction is particularly favored during ESI, which suggests that this ion/molecule reaction can occur both in the solution inside the ESI‐charged droplets and in the gas‐phase environment of most other atmospheric pressure ionization techniques. The dimerization reaction is inherent to the electrolytic process during ESI, whereas it is more by ion/molecule chemistry in nature during APCI and APPI. From the tandem mass spectrometry (MS/MS) data, accurate mass measurements, hydrogen/deuterium (H/D) exchange experiments and density functional theory (DFT) calculations, two methyl sulfonium ions appear to be the most likely products of this electrophilic aromatic substitution reaction. The possible occurrence of this unexpected reaction complicates mass spectral data interpretation and can be misleading in terms of structural assignment as reported herein for 4‐(methyl mercapto)‐phenol. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
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Catherine Michaux Caroline Charlier Fabien Julmont Jean‐Michel Dogn Xavier De Leval Bernadette Norberg Bernard Pirotte Franois Durant 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(2):o88-o89
The title compound, C12H12N2O3S, is a strict pyridine analogue of nimesulide, a selective inhibitor of cyclooxygenase‐2. The structure is characterized by a pyridinium ring with a deprotonated sulfonamide group. An intermolecular charge‐assisted hydrogen bond between these two groups is observed within the crystal packing, linking the molecules into an infinite chain running along the b‐axis direction. 相似文献
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Gas‐phase fragmentation of γ‐lactone derivatives by electrospray ionization tandem mass spectrometry
Antonio E. M. Crotti Erika S. Bronze‐Uhle Paulo G. B. D. Nascimento Paulo M. Donate Sérgio E. Galembeck Ricardo Vessecchi Norberto P. Lopes 《Journal of mass spectrometry : JMS》2009,44(12):1733-1741
Fragmentation reactions of β‐hydroxymethyl‐, β‐acetoxymethyl‐ and β‐benzyloxymethyl‐butenolides and the corresponding γ‐butyrolactones were investigated by electrospray ionization tandem mass spectrometry (ESI‐MS/MS) using collision‐induced dissociation (CID). This study revealed that loss of H2O [M + H ?18]+ is the main fragmentation process for β‐hydroxymethylbutenolide (1) and β‐hydroxymethyl‐γ‐butyrolactone (2). Loss of ketene ([M + H ?42]+) is the major fragmentation process for protonated β‐acetoxymethyl‐γ‐butyrolactone (4), but not for β‐acetoxymethylbutenolide (3). The benzyl cation (m/z 91) is the major ion in the ESI‐MS/MS spectra of β‐benzyloxymethylbutenolide (5) and β‐benzyloxymethyl‐γ‐butyrolactone (6). The different side chain at the β‐position and the double bond presence afforded some product ions that can be important for the structural identification of each compound. The energetic aspects involved in the protonation and gas‐phase fragmentation processes were interpreted on the basis of thermochemical data obtained by computational quantum chemistry. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
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Jun‐Gill Kang Jung‐Pyo Hong Il‐Hwan Suh 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(2):231-232
In the crystal structure of the title compound, 4‐cyano‐N‐(4‐methoxybenzylidene)phenylamine N‐oxide, C15H12N2O2, the 4‐methoxyphenyl is approximately coplanar with the nitrone moiety but significantly rotated with respect to the 4‐cyanophenyl moiety. The extent of this rotation is significantly different for the two crystallographically independent molecules of the asymmetric unit [dihedral angles of 19.4 (1) and 26.5 (1)°]. The geometry about the C=N bond is Z. The two molecules are related to one another by a pseudo inversion centre. 相似文献