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AntiBase 2007

AntiBase 2007. The Natural Compound Identifier. on SciDex(*). (*) More about SciDex: http://www.lci-publisher.com/scidex.html. Target Groups. Organic chemists Biochemists Pharmaceutical chemists Microbiologists Spectroscopists in pharmaceutical, chemical and biotechnological

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AntiBase 2007

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  1. AntiBase 2007 The Natural Compound Identifier on SciDex(*) (*) More about SciDex: http://www.lci-publisher.com/scidex.html

  2. Target Groups • Organic chemists • Biochemists • Pharmaceutical chemists • Microbiologists • Spectroscopists in pharmaceutical, chemical and biotechnological companies and faculties

  3. One of the 33557 Database Records in AntiBase 2007 Descriptive data Physico-chemical data Spectroscopic data Biological data Source Literature Chemical Structure

  4. There are Searches for • Registration Numbers • Structures • Compounds • Properties Searches

  5. Search for a CAS-No… …results in the corresponding compound Search for Registration Number

  6. Search for a Chemical Structure Example: What Cephalosporin Derivatives are described in AntiBase 2007?

  7. Draw your structure with the Scidex Editor or… …draw it with your own editor and copy/paste it or…

  8. …upload it from your desktop in a standard format such as Molfile

  9. A substructure search is initiated by default. A search for identity has to be indicated at the “exact” box

  10. The result is 35 Cephalosporin Derivatives, 3 are displayed

  11. Search for a Compound Example: Search for all compounds with “phenoxy” in the name AND a molecular mass of 300

  12. Search for all compounds with “phenoxy” in the name AND a molecular mass of 300 (+-0.5) One compound fulfils this condition Search for a Compound

  13. Combined Substructure/ Property Search Example: Identify all compounds in AntiBase which include the Tetrahydroxy-Antraquinone substructure AND origin from Aspergillus Versicolor

  14. Keep the result list Step 1: search for tetrahydroxy antraquinone Result: 74 compounds include the substructure

  15. Keep the result list Step 2: search for the source aspergillus versicolor Result: 67 compounds origin from this source

  16. The stored sets are displayed in Window/Window List The logical AND has been chosen The sets can be combined with Search/Combine Lists

  17. The resulting list contains 17 compounds including the query substructure and the given source

  18. Combined Property Search Example: the molecular mass of a natural compound has been identified with CI/MS: 300 amuThe CNMR spectrum shows a low field resonance at 208 ppm and the UV spectrum a maximum at 228 nmIs this a known natural compound?

  19. 385 hits 114 hits 101 hits CNMR 180 MW 300 UV 228

  20. If you require any further information on Wiley Data Collections, please go to: www.wiley-vch.de/stmdata

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