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Studied Compounds (studied + compound)
Selected AbstractsMonitoring structural transformations in crystals.ACTA CRYSTALLOGRAPHICA SECTION B, Issue 5 2003The structural changes in a crystal of 5-benzylidene-2-(4-chlorobenzyl)cyclopentanone during [2,+,2]-photodimerization were monitored by means of X-ray diffraction. It was observed that the monomers moved gradually from the position occupied in the crystal at the initial stage of the photoreaction and the dimers moved towards the position assumed at the final step. The movements of the molecules possess a rotational component. Moreover, with the progress of the phototransformation the monomers in the reacting pair gradually move closer and change their relative orientation to resemble more the product molecule. The behaviour of the molecules and also the variation of the cell constants for the studied compound were compared with data for 5-benzylidene-2-benzylcyclopentanone. [source] 6,-Methyl- B -norandrostenedioneACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2010L. C. R. Andrade The title compound, C19H26O2, a B -norandrogen with a 6,-methyl group, is a recently identified and experimentally tested potent new aromatase inhibitor. It shares structural and physicochemical similarities both with the natural substrate of the enzyme, androstenedione, and with exemestane, another potent aromatase inhibitor having a 6-methylidene group. X-ray diffraction results indicate that the B -nor molecule and exemestane have nearly the same oxygen,oxygen and methyl,methyl separations, though they have distinct configurations of the hydrophobic groups at the 6-position. These structural comparisons allow correlations to be inferred between the active site geometry of the molecules and the aromatase inhibition power of the studied compound. [source] Olfactory properties of straight-chain undecan -x- ones, undecan -x- ols (x = 2,6) and their derivativesFLAVOUR AND FRAGRANCE JOURNAL, Issue 3 2008Julia Gibka Abstract A series of undecan -x- ones (x = 2,6) was used as starting material in the synthesis of ethylene and propylene acetals, undecanols and their acetates. Undec-3-yl and undec-6-yl acetates, ethylene acetal of undecan-3-one and propylene acetals of undecan -x- ones (x = 2,5) have not yet been described. The odour properties for all the synthesized compounds have been determined. They have pleasant, fruity, herbaceous odours that can be described as food odours. The most valuable groups of compounds are ketones and their acetals, which have intense, pleasant, fruity, vegetable, spicy or herbaceous odours. In the case of alcohols, mild odours dominate with fruity, wooden or floral notes. All acetates have faint or mild fatty-soapy odours. A correlation between the structure of the studied compounds and their odours has been found. Fruity odours appear among ketones and alcohols when a shift of the functional group from position 2 to the middle of the molecule occurs. In the studied ethylene and propylene acetals this shift strengthens their vegetable and spicy odours, respectively. Copyright © 2008 John Wiley & Sons, Ltd. [source] Synthesis, pharmacology, crystal properties, and quantitative solvation studies from a drug transport perspective for three new 1,2,4-thiadiazolesJOURNAL OF PHARMACEUTICAL SCIENCES, Issue 9 2010German L. Perlovich Abstract A novel 1,2,4-thiadiazoles were synthesized. Crystal structures of these compounds were solved by X-ray diffraction experiments and comparative analysis of molecular conformational states, packing architecture, and hydrogen bonds networks were carried out. Thermodynamic aspects of sublimation processes of studied compounds were determined using temperature dependencies of vapor pressure. Thermophysical characteristics of the molecular crystals were obtained and compared with the sublimation and structural parameters. Solubility and solvation processes of 1,2,4-thiadiazoles in buffer, n -hexane and n -octanol were studied within the wide range of temperature intervals and thermodynamic functions were calculated. Specific and nonspecific interactions of molecules resolved in crystals and solvents were estimated and compared. Distribution processes of compounds in buffer/n -octanol and buffer/n -hexane systems (describing different types of membranes) were investigated. Analysis of transfer processes of studied molecules from the buffer to n -octanol/n -hexane phases was carried out by the diagram method with evaluation of the enthalpic and entropic terms. This approach allows us to design drug molecules with optimal passive transport properties. Calcium-blocking properties of the substances were evaluated. © 2010 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 99:3754,3768, 2010 [source] Enantiomeric composition studies in Lavandula species using supercritical fluidsJOURNAL OF SEPARATION SCIENCE, JSS, Issue 17 2005Gema Flores Abstract Characteristic aroma compounds in plants and essential oils of Lavandula from different varieties were examined. The study of the qualitative and quantitative composition of the major volatile components was faced by developing a method based on the use of supercritical fluid extraction-GC-MS (SFE-GC-MS). The optimization of a variety of parameters affecting SFE extraction enabled RSDs from three replicates lower than 2% to be achieved. Equally, recoveries of up to 59% were obtained by applying the proposed method. The use of multidimensional GC was necessary to enantiomerically resolve the target compounds. The obtained results showed enantiomeric purities >90% for all studied compounds in all varieties considered, proving the natural invariability of the enantiomeric composition of the compounds of interest. This information can be useful in authenticity studies as well as in selecting natural sources of enantiomerically pure compounds. [source] Electron ionisation mass spectral studies of bridgehead-fused ,2 -norbornanethiazolinesRAPID COMMUNICATIONS IN MASS SPECTROMETRY, Issue 6 2009Antonio García Martínez The electron ionisation (EI) mass spectra of a series of bridgehead-fused ,2 -norbornanethiazolines, a new class of bridgehead-norbornane derivatives, have been studied and their cleavage mechanisms rationalised on the basis of the substituent shifts as well as on the identification of relevant peaks through accurate mass measurements and collision-induced dissociation tandem mass spectrometric experiments. The fragmentation patterns of isomeric pairs of 6,6- and 10,10-dimethylnorbornanethiazolines are almost identical, probably due to an initial isomerisation of molecular ion previous to the fragmentation. In general, the dominant peaks in the spectra of all the studied compounds originate from initial , -cleavages of C(5),C(6) or C(1),C(10) bonds, followed by concomitant homolytic cleavage of C(1),C(9) and C(7),C(10) bonds. The driving force for this fragmentation pathway, directed by the gem -dimethyl group, is the formation of a highly stabilised thiazolilmethyl cation which constitutes the base peak in all the spectra and allows the identification of these interesting ligands. Copyright © 2009 John Wiley & Sons, Ltd. [source] Gas-phase fragmentation study of novel synthetic 1,5-benzodiazepine derivatives using electrospray ionization tandem mass spectrometryRAPID COMMUNICATIONS IN MASS SPECTROMETRY, Issue 14 2008Mohamed Rida The fragmentation patterns of a series of three novel synthesized 3-hydroxy-4-phenyl-tetrahydro-1,5-benzodiazepin-2-ones (1,3), possessing the same backbone structure, were investigated using electrospray ionization mass spectrometry (ESI-MS) and tandem mass spectrometry (MS/MS) techniques. A simple methodology, based on the use of ESI (positive ion mode) and by increasing the declustering potential in the atmospheric pressure/vacuum interface, collision-induced dissociation (CID), was used to enhance the formation of the fragment ions. In general, the novel synthetic 1,5-benzodiazepine derivatives afforded, in the gas phase, both protonated and sodiated molecules. This led to the confirmation of the molecular masses and chemical structures of the studied compounds. Exact accurate masses were measured using a high-resolution ESI-quadrupole orthogonal time-of-flight (QqToF)-MS/MS hybrid mass spectrometer instrument. The breakdown routes of the protonated molecules were rationalized by conducting low-energy collision CID-MS/MS analyses (product ion- and precursor ion scans) using a conventional quadrupole-hexapole-quadrupole (QhQ) tandem mass spectrometer. All the observed major fragmentations for the 1,5-benzodiazepines occurred in the saturated seven-membered ring containing the nitrogen atoms. These formed a multitude of product ions by different breakdown routes. All the major fragmentations involved cleavages of the N -1,C -2 andC -3,C -4 bonds. These occurred with concomitant eliminations of glyoxal, benzene and ethyl formate, forming the product ion at m/z 119, which was observed in all the studied compounds. In addition, an unique simultaneous CID-MS/MS fragmentation was noticed for the 1,5-benzodiazepines 1 and 3, which occurred by a pathway dictated by the substituent located on the N -1-position. It was evident that the aromatic ring portion of the 1,5-benzodiazepines was resistant to CID-MS/MS fragmentation. Re-confirmation of the various geneses of the product ions was achieved by conducting a series of precursor ion scans. ESI-MS and CID-MS/MS analyses have thus proven to be a specific and very sensitive method for the structural identification of these novel 1,5-benzodiazepine derivatives. Copyright © 2008 John Wiley & Sons, Ltd. [source] Synthesis and Biological Evaluation of Novel 5,8-Disubstituted-2-methyl-2,3,4,5-tetrahydro-1H -pyrido[4,3- b] indoles as 5-HT6 and H1 Receptors AntagonistsARCHIV DER PHARMAZIE, Issue 12 2009Alexandre V. Ivachtchenko Abstract Synthesis, biological evaluation, and structure-activity relationships (SAR) for a series of novel ,-carboline analogues of Dimebon are described. Among the studied compounds, tetrahydro-,-carboline 5b (2,8-dimethyl-5-[cis -2-pyridin-3-ylvinyl]-2,3,4,5-tetrahydro-carboline) has been identified as the most potent small molecule antagonist, in particular against histamine H1 and serotonin 5-HT6 receptors (IC50 < 0.45 ,M and IC50 = 0.73 ,M, respectively). A thorough comparative SAR study performed for the tested compounds has revealed significant correlations between the nature of side substituents and the related antagonistic activity. [source] | ||||||||||