Search for Substance Data
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- Emerald O’Brien’
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1 Search for Substance Data
2 Virtual class structure Part 1 Find property data for a substance Retrieve chemical supplier information for a substance Part 2 Import a structure and conduct an exact structure search; refine to narrow the answer set Find preparation literature for a substance Create an automated alert based on the search Part 3 Conduct a substructure search and analyze the answers based on bioactivity indicators Retrieve references for selected substances 2
3 Types of explore substances searches 3
4 Online SciFinder Help 4
5 Search for Substance Data, Part 1 Find property data for a substance Retrieve chemical supplier information for a substance 5
6 Hypothetical research project You are working on a research project and need to find spectra for 2 amino 3 chloro 1,4 naphthalenedione. You already have the CAS Registry Number, You also want to find a commercial supplier for this reagent. Strategy: Find the record for the substance Display property data Extend the search to find commercial suppliers for the substance 6
7 Search by Substance Identifier A substance identifier can be a CAS Registry Number or chemical name (common name, trade name, or acronym) Enter up to 25 substance identifiers Enter one identifier per line 7
8 Results of Substance Identifier search 8
9 Substance Detail 9
10 Predicted Properties 10
11 Lipinski Properties 11
12 Experimental Properties 12
13 Quick View of a property reference 13
14 Carbon 13 NMR Spectrum 14
15 Click the double arrow for more options 15
16 Commercial Sources 16
17 Exercise 1 1. Search the substance identifier View the Substance Detail for the substance. View at least one spectrum. 3. Retrieve Commercial Sources for one substance. 17
18 Search for Substance Data, Part 2 Import a structure and conduct an exact structure search Refine to remove isotopes and mixtures Find preparation literature for a substance Create an automated alert based on the search 18
19 Hypothetical research project You have the following structure and want to find literature about how to prepare it. You want to get automatic updates when new records on this topic enter the database. Strategy Import (or draw) the structure and conduct an exact search Refine to remove mixtures and salts Refine to remove isotopes Find literature about preparing it Create an automated alert (a KMP) 19
20 Import a structure into drawing editor 20
21 Import the CXF file 21
22 Advanced search options 22
23 Results of exact structure search 23
24 Refine by Single Component to remove salts and mixtures 24
25 Refine to exclude isotopes 25
26 Select answers and Get References 26
27 Get References with Preparation information 27
28 Review references and create KMP 28
29 Exercise 2 1. Import or draw the following structure query. To import in a virtual class: Go to the Desktop > SciFinder Training Materials > 4_chlorobenzoic_acid.cxf 2. Conduct an Exact Structure search. 3. Refine the answer set to exclude mixtures and salts. 4. Refine again to exclude isotope containing substances. 5. Get references about preparing this substance. 6. Create a KMP automated alert. 29
30 Search for Substance Data, Part 3 Conduct a substructure search Analyze by bioactivity indicators Retrieve associated references 30
31 Hypothetical research project You just read a Study on Chemical Composition and Biological Activities of Essential Oil and Extracts from Stevia Rebaudiana Bertoni Leaves 1. The article identifies several substances in Stevia that may have anti inflammatory properties. One of the substances is Quercetin glucosyl You are interested in finding other papers about this substance or similar compounds that might have anti inflammatory properties. 1 By Muanda, Francois N.; Soulimani, Rachid; Diop, Babakar; Dicko, Amadou From LWT Food Science and Technology (2011), 44(9),
32 Strategy for this exploratory search Get the CAS Registry Number from the journal record and use RN Modeling to draw the structure Conduct a substructure search Note: You could also begin with a similarity structure search Analyze by bioactivity indicators and isolate the substances with anti inflammatory characteristics Review the answers Get references for substances 32
33 Use the indexing to identify the CAS Registry Number 33
34 Run the Substructure search 34
35 Results of the substructure search 35
36 The Substance Detail: Bioactivity Indicators 36
37 Analyze by Bioactivity Indicators 37
38 Get the references associated with the substances 38
39 References retrieved 39
40 Exercise 3 1. Select a Chemical Structure search and launch the Structure Editor. 2. Click the Add to Editor button,, and enter the CAS Registry Number, , into the dialog box. A. It can take 1 to 2 minutes for the structure to appear. B. When the structure appears, select Substructure, OK, and on the next window, click Search. 3. Analyze by Bioactivity Indicators. A. Select the anti inflammatory agents bar and then keep the analysis. 4. Finally, click Get References to get all of the references associated with these substances. 40
41 For more information SciFinder training on the CAS website Registration for live Virtual Classes Virtual Class recordings Intermediate and advanced mini seminars (recordings) Interactive Tutorials How To Guides Within SciFinder Help messages and feature specific resources CAS Customer Center Phone: or E mail: help@cas.org January 2014
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