Chemical structure of a compound

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RedBull
RedBull's picture
Chemical structure of a compound

Can anyone tell me how to find out the chemical structure of a compound?

For instance, how can I find out the chemical structure of a drug, like Canrenoic acid, U50, 488H?

macbride
macbride's picture
Not unsurprisingly, Google

Not unsurprisingly, Google image search often pulls up structures. However, I would like to double check any structures I find that way for accuracy. You can also try searching Sigma Aldrich (www.sigmaaldrich.com) or other chemical companies...they typically show the structures of the things they sell. See: http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/C7287

Richard Taylor
Richard Taylor's picture
The Chemical Abstracts

The Chemical Abstracts Service has a massive database:
http://www.cas.org/EO/regsys.html

Wikipedia can be a good source of free structural diagrams.

Often though you'll need to go from the structural name eg.
Canrenoic Acid: 17-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic Acid
and
trans-3,4-dichloro-N-(2-(1-pyrollidinyl)-cyclohexyl) benzeneacetamide ((−)-U50,488H)

To help you might want to check:
http://www.acdlabs.com/iupac/nomenclature/

Journal articles are another source, one idea might be to look for those describing the synthesis of the molecules and their derivitives.

You could also identify synonyms for the molecule and search for them.

Macbride has found you one of the structures you were looking for, the U50,488H is also supplied by sigma and its structure is also on the datasheet:
http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/C7287

http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/D8040

RedBull
RedBull's picture
You guys are very helpful.

You guys are very helpful.

Many thanks to you guys..........^v^