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Topic: valerenic acid  (Read 2821 times)

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Offline algarrobing

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valerenic acid
« on: June 04, 2008, 10:52:07 AM »
I am trying to asign nmr signals to the hydrogens for the compound :(E)-3-[(4S,7R,7aR)-3,7-dimethyl- 2,4,5,6,7,7a-hexahydro- 1H-inden-4-yl]- 2-methylprop-2-enoic acid with structure:http://upload.wikimedia.org/wikipedia/commons/6/6b/ValerenicAcid2d.png, it would be very helpful to know the enumeration of the carbons in the structure. Thank you very much,
Maria

Offline sjb

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Re: valerenic acid
« Reply #1 on: June 04, 2008, 11:50:32 AM »
The numbering system for the ring starts at the CH2 in the 5-membering ring at the junction, next to the CH. As to the acid part, this starts at C1 being the CO2H and working back towards the fused ring system.

As to the NMR, there are several features that may help. Depending on how well resolved the peaks are, the methyl group on the 6-membered ring will couple only to the CH on the adjacent carbon; the other two methyl groups will possibly be singlets...

What data do you have available?

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