Friday, November 30, 2007

UC0254





ChemSpider Entry
HNMR CDCl3-500MHz Varian
CNMR CDCl3-500MHz Varian
MS-FAB
HRMS [M+Na]
Nominal Mass [M+H]
Nominal Mass [M+Na]
IR (KBr)
Mpt- 179-181C
Smiles: CC(C)(C)NC(=O)C(N(CCCCCCC)C(=O)\C=C\C)c2cc3ccccc3c1ccccc12
InChI=1/C31H40N2O2/c1-6-8-9-10-15-21-33(28(34)16-7-2)29(30(35)32-31(3,4)5)
27-22-23-17-11-12-18-24(23)25-19-13-14-20-26(25)27/h7,11-14,16-20,22,29H,6,
8-10,15,21H2,1-5H3,(H,32,35)/b16-7

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2 Comments:

At 2/4/08 23:43, Blogger Bin said...

SMILES should be this: CC(C)(C)NC(=O)C(N(CCCCCCC)C(=O)\C=C\C)c2cc3ccccc3c1ccccc12

 
At 3/4/08 06:12, Blogger Jean-Claude Bradley said...

Thanks bin - fixed it.
I also put in the link to ChemSpider, where we are migrating all of our molecule info.

 

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