finding substances and their properties in reaxys
DESCRIPTION
Presentation about finding chemical properties and tautomers, radicals, isotopes, and Markush structures in Reaxys. An Rgroup query and organometallic query are also included.TRANSCRIPT
![Page 1: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/1.jpg)
Christine FlemmingElsevier Product Training ManagerOct. 21, [email protected]
TIPS AND TRICKS FOR FINDING SUBSTANCES
AND THEIR PROPERTIES
Webinar presented October 21, 2014
![Page 2: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/2.jpg)
AGENDA
How to find property data for these and other types of structures
How to find:
• Tautomers• Radicals• Isotopes• Markush
![Page 3: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/3.jpg)
3
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
![Page 4: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/4.jpg)
4
Export to Excel
![Page 5: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/5.jpg)
5
Optical Rotatory Power of trimethylsilanesFilter for boiling point
Eliminate nitriles
Begin a report on selected property data
![Page 6: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/6.jpg)
6
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
![Page 7: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/7.jpg)
7
Flash point of octanol
![Page 8: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/8.jpg)
8
Critical Micelle Concentration of sodium lauryl sulfate
![Page 9: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/9.jpg)
9
Solubility of alpha tocopherol
![Page 10: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/10.jpg)
10
TAUTOMERS
Dihydrofolic Acid
![Page 11: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/11.jpg)
11
Two substances are retrieved when Include Tautomers is not checked
Specified stereochemistry is the only difference
![Page 12: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/12.jpg)
12
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
![Page 13: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/13.jpg)
13
26 substances are retrieved.
Examples:
Repeat the search with the Include Tautomers box checked
![Page 14: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/14.jpg)
N-acetyl-glutamic acid
RADICALS
Designate radicalization here
Right-click
Radical label in place
![Page 15: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/15.jpg)
15
Result of the Radical search
![Page 16: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/16.jpg)
Radical
Radikal
Use the Chemical Name field to find radicals
Example on next slide
![Page 17: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/17.jpg)
17
Riboflavin radicals
Add
Retrieves 4 substances
![Page 18: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/18.jpg)
18
Riboflavin radicals
Delete
Retrieves 24 substances (most show stereochemical variation)
![Page 19: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/19.jpg)
19
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)
![Page 20: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/20.jpg)
20
NiacinISOTOPES
= 22 substances
= 1 substance
![Page 21: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/21.jpg)
21
ISOTOPES
Right-click
![Page 22: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/22.jpg)
22
MARKUSH STRUCTURESPatent
Description of claim
![Page 23: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/23.jpg)
23
MARKUSH STRUCTURES
Text from the patent is put into a tabular format
This is the Markush structure
![Page 24: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/24.jpg)
24
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.
![Page 25: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/25.jpg)
25
Click the More Options link. Then check the box for Include Related Markush
Please Note: Most options are selected
![Page 26: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/26.jpg)
26
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
![Page 27: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/27.jpg)
27
Repeat the previous search using the options shown below (this will result in a larger list)
Please Note: Most options are NOT selected
![Page 28: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/28.jpg)
28
Markush structures will be at the end of the sorted list
![Page 29: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/29.jpg)
29
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.
![Page 30: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/30.jpg)
30
Selected Results
![Page 31: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/31.jpg)
31
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
![Page 32: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/32.jpg)
32
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.
![Page 33: Finding Substances and their Properties in Reaxys](https://reader035.vdocuments.net/reader035/viewer/2022062307/55796ddcd8b42a3a5c8b4ed3/html5/thumbnails/33.jpg)
THANK YOUANY QUESTIONS?
Please complete the survey that appears at the end of this webinarThank you!