[Messi]

Hey,

I have a hydrogen, carbon, cosy, hmbc, hsqc, and dept spectra of a compound. Is there a database where I can submit such information and a compound pops out? It would be much appreciated!

Cheers!

[discodermolide]

You could have a look here http://sdbs.riodb.aist.go.jp/sdbs/cgi-bin/direct_frame_top.cgi.
It may require some searching but you may find something.

[Messi]

I had searched there but hadn't found anything. I know my molecular formula is C15H18 and a certain amount of oxygenation which I don't know.

[orgopete]

Is there a database where I can submit such information and a compound pops out?

Is there such a program? NMR has proven invaluable for discovering chemical structures. Since you have all of this data, how many signals are in your carbon NMR? What are the integral ratios in the proton NMR?

[Messi]

The carbon signals and hydrogen spectra are fairly clean. I have attached them below. I also have a COSY if you would like to see it. Any hint would be much appreciated!

Thanks!

PS: I also know I have an alpha-beta unsaturated ketone, and a carboxylic acid.

[orgopete]

What absorbs in the 100-130 ppm region of the carbon NMR and how many carbons does ths represent?

How many protons are in the 7-9 ppm region of the proton NMR and what do they indicate?

[Messi]

Only one proton in the 7-9 region.

There are four carbons in the 100-140 region which is probably indicative of a double bond.

I know there is also a carboxylic acid which is the ~170 signal, and the ~200 signal is indicative of a ketone (I know it is a alpha beta unsaturated ketone).

[Messi]

After 10 hours of thinking.. the structure was determined to be that of abscisic acid!