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991.
Luis Alvarez‐Thon Carlos Bustos Katherina Espinoza‐Santibaez Maria Teresa Garland Ricardo Baggio 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(10):1200-1204
The title compound, C17H11F5N4O, is described and compared with two closely related analogues in the literature. There are two independent molecules in the asymmetric unit, linked by N—H...O hydrogen bonds and π–π interactions into dimeric entities, presenting a noticeable noncrystallographic C2 symmetry. These dimers are in turn linked by a medium‐strength type‐I C—F...F—C interaction into elongated tetramers. Much weaker C—H...F contacts link the tetramers into broad two‐dimensional substructures parallel to (101). 相似文献
992.
Alain Chaintreau Wolfgang Fieber Horst Sommer Alexis Gilbert Keita Yamada Naohiro Yoshida Alain Pagelot Detlef Moskau Aitor Moreno Jürgen Schleucher Fabiano Reniero Margaret Holland Claude Guillou Virginie Silvestre Serge Akoka Gérald S. Remaud 《Analytica chimica acta》2013
Isotopic 13C NMR spectrometry, which is able to measure intra-molecular 13C composition, is of emerging demand because of the new information provided by the 13C site-specific content of a given molecule. A systematic evaluation of instrumental behaviour is of importance to envisage isotopic 13C NMR as a routine tool. This paper describes the first collaborative study of intra-molecular 13C composition by NMR. The main goals of the ring test were to establish intra- and inter-variability of the spectrometer response. Eight instruments with different configuration were retained for the exercise on the basis of a qualification test. Reproducibility at the natural abundance of isotopic 13C NMR was then assessed on vanillin from three different origins associated with specific δ13Ci profiles. The standard deviation was, on average, between 0.9 and 1.2‰ for intra-variability. The highest standard deviation for inter-variability was 2.1‰. This is significantly higher than the internal precision but could be considered good in respect of a first ring test on a new analytical method. The standard deviation of δ13Ci in vanillin was not homogeneous over the eight carbons, with no trend either for the carbon position or for the configuration of the spectrometer. However, since the repeatability for each instrument was satisfactory, correction factors for each carbon in vanillin could be calculated to harmonize the results. 相似文献
993.
The ripeness of grapes at the harvest time is one of the most important parameters for obtaining high quality red wines. Traditionally the decision of harvesting is to be taken only after analysing sugar concentration, titratable acidity and pH of the grape juice (technological maturity). However, these parameters only provide information about the pulp ripeness and overlook the real degree of skins and seeds maturities (phenolic maturity). Both maturities, technological and phenolic, are not simultaneously reached, on the contrary they tend to separate depending on several factors: grape variety, cultivar, adverse weather conditions, soil, water availability and cultural practices. Besides, this divergence is increasing as a consequence of the climate change (larger quantities of CO2, less rain, and higher temperatures). 相似文献
994.
Heterogeneous catalysts were developed by supporting palladium nanoparticles on modified cross‐linked polyacrylamide and successfully applied in Suzuki‐Miyaura cross‐coupling reactions. These catalysts are stable to air and moisture, and no sign of metal leaching was detected during the reactions as judged by elemental analysis of palladium by ICP‐OES technique and hot filtration test, which demonstrates the heterogeneous character of the catalysts. High yields of desired products were resulted by using these phosphine‐free catalysts at temperatures below 80 °C without aid of any additional ligands. The heat stability of the catalysts at the operating temperature was confirmed by thermogravimetric analysis (TGA). These catalysts are easy to use and cost effective. They can be recovered from reaction mixture by a simple filtration and reused in more successive reactions without significant loss in activity. The catalyst activity was restored by an ultrasonication program after deactivation in 10 cycles. 相似文献
995.
Sulfur‐substituted 4‐quinolizidinones, previously prepared by aza‐Diels‐Alder reactions and ring‐closing metathesis, are now subjected to further synthetic transformations. Formal synthesis of cermizine C and 5‐epi‐cermizine C, and some other useful reactions have been achieved. 相似文献
996.
Yisheng Sun Zhao Zhao Qiangsheng Feng Qinqin Xu Longxian Lü Ji‐Kai Liu Ling Zhang Bin Wu Yong‐Quan Li 《Helvetica chimica acta》2013,96(1):76-84
Investigation of the cultured mycelia of Cordyceps ophioglossoides resulted in the isolation and characterization of three new unusual spiro[4.5]decane sesquiterpenes, cordycepol A ( 1 ), cordycepol B ( 2 ), and cordycepol C ( 3 ), and a new fumagillol analogue, cordycol ( 4 ). Their structures were established by spectroscopic means. The cytotoxic activities were also evaluated, compounds 3 and 4 showing their IC50 values in the range of 12–33 μg/ml against HeLa and HepG2 (Table 3). In addition, 3 and 4 were not obviously harmful towards normal liver cell lines LO2, showing IC50 values above 80 μg/ml. 相似文献
997.
Li‐Jun Yang Kun Jiang Jun‐Jie Tan Shi‐Jin Qu Hong‐Feng Luo Chang‐Heng Tan Da‐Yuan Zhu 《Helvetica chimica acta》2013,96(1):119-123
Chemical investigation on the stem and root of Melicope pteleifolia afforded three new prenylated benzene metabolites as racemic mixtures, named pteleifolins A–C ( 1 – 3 , resp.). Their gross structures were elucidated on the basis of spectroscopic analysis, especially 2D‐NMR experiments. An enantiomer resolution of (±)‐ 1 using chiral HPLC was performed, and the absolute configuration of the enantiomers were determined to be (+)‐(S)‐ 1 and (?)‐(R)‐ 1 by means of circular‐dichroism analysis. 相似文献
998.
A flexible approach to protected trans-5-alkyl-4-hydroxy-2-pyrrolidinones was described. The key step involved the α-amidoalkylation of benzene-sulfone derived from (S)-malic acid, with organozinc reagents generated in situ from Grignard reagents and anhydrous ZnCl2-OEt2. 相似文献
999.
Yang Cao Dawei Wang Bin Liu Guijun Yao Yutuo Fu Xiaojun Li Zhenggang Bi 《International journal of quantum chemistry》2013,113(10):1440-1446
Theoretical calculations on interaction of the C20 fullerene (consists solely by pentagons) with the smallest amino acid (glycine) were carried out using density‐functional theory method. The glycine molecule energetically prefers to interact with the Top‐site on the C20 cage via its amino nitrogen (N) active site. The stable ordering of three active sites on glycine molecule is NH2‐site > O‐site > OH‐site. Moreover, when the Gd atom is encapsulated to the center of C20‐glycine, the cage volume obviously increase ~24.8%; and the endohedral atom induces the generation of two strong bands in the partial density of states spectra, which could cause the effect on optical properties. Additionally, it is also found that the modified C20‐glycine derivative by Gd atom can reduce the thermodynamic and kinetic stabilities. It could be expected that the study may provide a theoretical reference in exploring their intrinsic feature structurally to antitumor activity. © 2012 Wiley Periodicals, Inc. 相似文献
1000.
Feng Yu 《International journal of quantum chemistry》2013,113(21):2355-2360
The intermolecular interactions of formic acid (HCOOH) with benzene (C6H6) have been investigated using localized molecular orbital energy decomposition analyses (LMO‐EDA) with ab initio MP2 and several double‐hybrid density functionals. The molecular geometries of five HCOOH…C6H6 complexes and corresponding benchmark total interaction energies at the CCSD(T)/CBS level are taken from literature (Zhao et al., J. Chem. Theory Comput. 2009, 5, 2726). According to the results of LMO‐EDA with the MP2 method, the dispersion energies are found to be as important as the electrostatic energies for the total interaction energies of the five HCOOH…C6H6 complexes. Based on LMO‐EDA with the double‐hybrid density functionals of B2PLYP, B2K‐PLYP, B2T‐PLYP, and B2GP‐PLYP computations, two new parameters for the framework of B2PLYP are extrapolated. These two new parameters are tested with other 10 complexes involving C6H6 (Crittenden, J. Phys. Chem. A 2009, 113, 1663), and they perform well on predicting the corresponding total interaction energies. Interestingly, these two new parameters for the framework of B2PLYP also perform well on the noncovalent complexation energies database (NCCE31/05) developed by Truhlar's group (Zhao and Truhlar, J. Phys. Chem. A 2005, 109, 5656). Therefore, these two new parameters appear to be suitable for investigating the noncovalent interactions, and they are denoted as B2N‐PLYP, where N stands for the noncovalent interaction. This study is expected to provide new insight into the derivation of double‐hybrid density functionals for studying the noncovalent interactions. © 2013 Wiley Periodicals, Inc. 相似文献