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1.
Natural irones from the essential oil of Iris rhizomes develop by oxidative degradation of C31-triterpenoids produced by the plant. Two enantiomeric forms of irones are found in Iris, oils of different origin. The optical properties and CD spectra of irones, dihydroirones and their C31-precursors are reported and their absolute stereochemistry is determined. 相似文献
2.
Burkhard Schmidt Ingo Franke Franz-Josef Witteler Michael Binder 《Helvetica chimica acta》1983,66(8):2564-2571
The novel cannabinoids (6aR, 10aR)-N-ethyl-Δ8-tetrahydrocannabinol-18-amide (15) and (6aR, 10aR, 17 RS)-N-ethyl-17-methyl-Δ8- tetrahydrocannabinol-18-amide (16) , designed as cannabinoid affinity ligands, were synthesized from the corresponding acids 11 and 12 via the N-hydroxysuccinimide esters. Amide 16 was tested in the rat and was generalized to Δ9-tetrahydrocannabinol, being 5 times less potent than the training drug. An improved synthesis of (6aR, 10aR)-17,18-didehydro-Δ8-tetrahydrocannabinol (23) is reported. As model reaction for the preparation of a tritiated Δ8-tetrahydrocannabinol, compound 23 was selectively deuterated at C(17) and C(18) in benzene/Et3N using [(C6H5)3P]3RuCl2 as catalyst. 相似文献
3.
Franz-Josef Marner Yasmin Karimi-Nejad Lothar Jaenicke Victor Wray 《Helvetica chimica acta》1990,73(2):433-438
The novel iridal 10 has been isolated from rhizome extracts of Iris foetidissima. Its structure was established by spectroscopic methods and oxidative degradation. Final proof of the spirobicyclic nature of the compound – a new feature in the triterpenoid field – was afforded by the correlations observed in the 2D-HMBC- (1H-detected multiple-bond heteronuclear multiple-quantum coherence) spectrum. The possible biogenesis of this unusual compound is discussed. 相似文献
4.
Matthias Tacke Lorcan T. Allen William M. Gallagher Oscar Mendoza Franz-Josef K. Rehmann 《Journal of organometallic chemistry》2004,689(13):2242-2249
Starting from 6-(p−N,N-dimethylanilinyl)fulvene (1a) or 6-(pentamethylphenyl)fulvene (1b) [1,2-di(cyclopentadienyl)-1,2-di(p−N,N-dimethylaminophenyl)ethanediyl] titanium dichloride (2a) and [1,2-di(cyclopentadienyl)-1,2-bis(pentamethylphenyl)ethanediyl] titanium dichloride (2b) and their corresponding dithiocyanato complexes (3a, 3b) were synthesized. Titanocene 2b did not show a cytotoxic effect, but when 2a was tested against pig kidney carcinoma cells (LLC-PK) or human ovarian carcinoma cells (A2780/cp70) inhibitory concentrations (IC50) of 2.7 × 10−4 and 1.9 × 10−4 M, respectively, were observed. 相似文献
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6.
Birgitta Knopp Bernd Jung Franz-Josef Wortmann 《Macromolecular theory and simulations》1996,5(5):947-956
Molecular dynamic (MD) simulations based on two different force fields, CVFF and CFF91, were carried out in order to check their feasibility for the structural investigation of the wool intermediate filament (IF) monomeric unit. Selecting an ideal α-helix as start conformation, all MD-simulations with CVFF in vaccum show the α-helix to be unstable. Independently of the amino acid sequence of the α-helix, a new helical structure with a larger diameter arises during the MD-simulation, due to a shift of the intrahelical hydrogen bonds. However in simulations with surrounding water the α-helix remains stable throughout the simulations with the CVFF force field. In contrast to this, MD-simulations in vaccume based on the CFF91 force field are able to determine different stabilities for the α-helical start conformation of various IF-segments, that agree well with secondary structure predictions. The simulation results obtained with CFF91 in vacuum can like wise be verified using an explicit water environment. We found that higher partial charges attributed to the atoms of the amide groups that form the intrahelical hydrogen bonds are the reason for the superiority of the CFF91 force field. 相似文献
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9.
Poro-micromechanics allows for the quantification of poroelastic properties such as the Biot and Skempton coefficients, once a continuum micromechanics model for the material under consideration has been developed and validated. Employing such a model for the transversely isotropic elasticity of cortical and trabecular bone, we determine the tensors of Biot and Skempton coefficients as functions of the volume fractions of mineral, collagen, and the micropore space (Haversian and Volkmann canals, and the inter-trabecular space). Increase of microporosity, as experienced in osteoporosis, as well as decrease of mineral content, as experienced in osteomalacia, lead to an increase of Biot and Skempton coefficients, i. e. to magnification of the mechanical role of the marrow filling the micropore space. For quantification of the marrow pressure rise upon downfall, undrained conditions are appropriate, as can be shown by model predictions of non-destructive impact experiments. 相似文献
10.
The use of empirical force fields is now a standard approach in predicting the properties of hydrated oxides which are omnipresent in both natural and engineering applications. Transferability of force fields to analogous hydrated oxides without rigorous investigations may result in misleading property predictions. Herein, we focus on two common empirical force fields, the simple point charge ClayFF potential and the core-shell potential to study tobermorite minerals, the most prominent family of Calcium-Silicate-Hydrates that are complex hydrated oxides. We benchmark the predictive capabilities of these force fields against first principles results. While the structural information seem to be in close agreement with DFT results, we find that for higher order properties such as elastic constants, the core-shell potential quantitatively improves upon the simple point charge model, and shows a larger degree of transferability to complex materials. In return, to remedy the deficiencies of the simple point charge potential for hydrated calcio-silicates, we suggest using both structural data and elasticity data for potential calibration, a new force field potential, CSH-FF. This re-parameterized version of ClayFF is then applied to simulating an atomistic model of cement (Pellenq et al., PNAS, 2009). We demonstrate that this force field improves the predictive capabilities of ClayFF, being considerably less computational intensive than the core-shell model. 相似文献