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On reaction with ‘O’-donors or O2, the synthetic P-450 analogue 2 undergoes O-insertion at a nonactivated C? H bond of the covalently bound substrate. The mechanism of O-insertion with O2 most likely involves homolytic cleavage of the O? O bond followed by O-insertion via radical recombination. 相似文献
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Georgios Papazoglou Jorge Sierra Katharina Homberger Armin Guggisberg Wolf-Dietrich Woggon Manfred Hesse 《Helvetica chimica acta》1991,74(3):565-571
Aphelandrine ( 1 ) is shown to be biosynthesized in the root cells of Aphelandra tetragona (VAHL ) NEES from labelled putrescine ( 4 ), spermidine ( 5 ), and cinnamic acid ( 3 ). Whether spermine ( 6 ) and the (p-hydroxycinnamoyl)spermidine 8 are precursors of 1 is uncertain, since the latter is hydrolysed to a large extent before incorporation, and the former is metabolized to 4 and 5 . Methionine ( 7 ) is the source of the 3-aminopropyl unit of 5 and 6 . 相似文献
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A set of algorithms is presented which establish the topological identity of atoms, bonds, molecules, and ensembles of molecules from a basic connection table. The computationally inexpensive result is a fixed-length hash code which is suited for database applications and structure manipulation programs. The degree of differentiation between structural entities is adjusted easily for stereocenters, isotope labeling, atomic charges, and ionization locations or other properties. Special algorithms are presented which deal with problematic cases of uniform atomic environments. A number of practical applications demonstrate the usefulness of these hash codes. © 1994 by John Wiley & Sons, Inc. 相似文献
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Wolf D. Ihlenfeldt 《Chemie in Unserer Zeit》1998,32(5):280-282
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Incubation of the geraniols (R)-(8-2H1)[8-3H1]- 1 and (S)-(8-2H1)[8-3H1]- 1 with microsomal cytochrome P-450Cath. from the subtropical plant Catharanthus roseus (L.)G. DON resulted in the formation of the chiral 8-hydroxygeraniols (S)-(8-2H1)[8-3H1]- 2 and (R)-(8-2H1)[8-3H1]- 2 . Their absolute configuration was assigned on the basis of the 1H-decoupled 3H-NMR Spectra of the corresponding dicamphanates (S)-(8-2H1)[8-3H1]- 9 and (R)-(8-2H1)[8-3H1]- 9 , of which the configurations are established in relation to the synthetic reference samples. The results clearly indicate retention of configuration during the allylic oxidation of 1 . 相似文献
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Oellien F Ihlenfeldt WD Gasteiger J 《Journal of chemical information and modeling》2005,45(5):1456-1467
The tremendous increase of chemical data sets, both in size and number, and the simultaneous desire to speed up the drug discovery process has resulted in an increasing need for a new generation of computational tools that assist in the extraction of information from data and allow for rapid and in-depth data mining. During recent years, visual data mining has become an important tool within the life sciences and drug discovery area with the potential to help avoiding data analysis from turning into a bottleneck. In this paper, we present InfVis, a platform-independent visual data mining tool for chemists, who usually only have little experience with classical data mining tools, for the visualization, exploration, and analysis of multivariate data sets. InfVis represents multidimensional data sets by using intuitive 3D glyph information visualization techniques. Interactive and dynamic tools such as dynamic query devices allow real-time, interactive data set manipulations and support the user in the identification of relationships and patterns. InfVis has been implemented in Java and Java3D and can be run on a broad range of platforms and operating systems. It can also be embedded as an applet in Web-based interfaces. We will present in this paper examples detailing the analysis of a reaction database that demonstrate how InfVis assists chemists in identifying and extracting hidden information. 相似文献