Reaxys for chemistry research - E-workbook integration - webinar - 20 Nov 2012
Finding Substances and their Properties in Reaxys
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Transcript of Finding Substances and their Properties in Reaxys
Christine FlemmingElsevier Product Training ManagerOct. 21, [email protected]
TIPS AND TRICKS FOR FINDING SUBSTANCES
AND THEIR PROPERTIES
Webinar presented October 21, 2014
AGENDA
How to find property data for these and other types of structures
How to find:
• Tautomers• Radicals• Isotopes• Markush
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Boiling Point of cyclopropanols (and ethers)
Create an Excel sheet of cyclopropanols (and ethers) along with their boiling points. Limit to substances that also contain a 6-membered ring.
The query interpretation is shown on the Results page
Limit to substances with 6-membered rings
Analysis View tool
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Export to Excel
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Optical Rotatory Power of trimethylsilanesFilter for boiling point
Eliminate nitriles
Begin a report on selected property data
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Mouse over data and click red triangle to select and add to your report.
Click “Send” to send a zipped html file to colleagues
Create the Report
Click the “Report” button to view your selections.
Click the “Annotation” link in the upper right side to add text to your report
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Flash point of octanol
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Critical Micelle Concentration of sodium lauryl sulfate
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Solubility of alpha tocopherol
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TAUTOMERS
Dihydrofolic Acid
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Two substances are retrieved when Include Tautomers is not checked
Specified stereochemistry is the only difference
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Reaxys tautomers:
• Substances that can be isolated and characterized
• The structures are abstracted and displayed in Reaxys just as they are displayed in the literature
• Tautomers are placed in separate records (they are not merged into one record)
• Only covers the movement of real atoms, thus excluding charges and valences
• Uses classic conjugated double bonds
These are not tautomers
Tautomers
Tautomers
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26 substances are retrieved.
Examples:
Repeat the search with the Include Tautomers box checked
N-acetyl-glutamic acid
RADICALS
Designate radicalization here
Right-click
Radical label in place
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Result of the Radical search
Radical
Radikal
Use the Chemical Name field to find radicals
Example on next slide
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Riboflavin radicals
Add
Retrieves 4 substances
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Riboflavin radicals
Delete
Retrieves 24 substances (most show stereochemical variation)
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Riboflavin radicals
Retrieves 23 substances
Subtract one list from the other from the History page
Results in 1 substance
It may be necessary to search for radicals 2 different ways in some cases (see slide 17)
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NiacinISOTOPES
= 22 substances
= 1 substance
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ISOTOPES
Right-click
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MARKUSH STRUCTURESPatent
Description of claim
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MARKUSH STRUCTURES
Text from the patent is put into a tabular format
This is the Markush structure
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From the Citations tab, you can view the Markush structure(s) from a patent by clicking the Substances hyperlink. The Markush structures will appear at the end of the list.**Not all patents will contain Markush strctures.
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Click the More Options link. Then check the box for Include Related Markush
Please Note: Most options are selected
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27 structures retrieved when Include Related Markush is checked
(26 of them are Markush structures)
One substance is retrieved when Include Related Markush is not checked
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Repeat the previous search using the options shown below (this will result in a larger list)
Please Note: Most options are NOT selected
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Markush structures will be at the end of the sorted list
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ORGANOMETALLICFind niacin-metal complexes
Create the atom list in MarvinSketch: 1. Click the More button2. Click the Atom List button3. Select atoms4. Click Close. Click in the white space.
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Selected Results
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R-GROUP SEARCHFind analogs of niacin
This can be bonded to H or to a heterocyclic groupAn alkyl or halo
can be attached at any of these sites
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1. Add a bond to the OH. Then click the “r” button and select CHH for “heterocyclic or hydrogen”
2. Use the Lasso tool and select these 3 atoms.
3. With the 3 atoms selected, right-click and select Edit Structure>Add>Posi-tion Variation bond
5. Draw the components of the Rgroup (ALK and X).
4. Click the atom on the end, type “R1”.
6. Select the ALK and X. While they are selected, type r1. While still selected, click the ALK and the X to add the attachment points.
THANK YOUANY QUESTIONS?
Please complete the survey that appears at the end of this webinarThank you!