Tuesday, April 24, 2007

UC0241

Smiles: O=C(CNC(=O)OC(C)(C)C)N(Cc1ccco1)C(c2ccc(OC)c(OC)c2)C(=O)NC(C)(C)C
InChI=1/C26H37N3O7/c1-25(2,3)28-23(31)22(17-11-12-19(33-7)20(14-17)34-8)29
(16-18-10-9-13-35-18)21(30)15-27-24(32)36-26(4,5)6/h9-14,22H,15-16H2,1-8H3,(H,27,32)(H,28,31)

UC0240


Name Furfurylamine
Smiles : NCc1ccco1
InChI=1/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2
HNMR(500uL in500uLCD3OD) 300MHz Varian Inova).
CNMR(500uL in500uLCD3OD) 300MHz Varian Inova).

Wednesday, April 11, 2007

UC0239

Name: N,N'-dicyclohexylcarbodiimide
Smiles: N(=C=N\C1CCCCC1)\C2CCCCC2
InChI=1/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2

UC0238

Name: 4-dimethylaminopyridine
Smiles: CN(C)c1ccncc1
InChI=1/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3

UC0237

Name :tert-butyl (2-{[(5-methyl-2-furyl)methyl]amino}-2-oxoethyl)carbamate
Amide of Boc-Glycine and 5-methylfurfurylamine
Smiles: O=C(NCC1=CC=C(C)O1)CNC(OC(C)(C)C)=O
InChI=1/C13H20N2O4/c1-9-5-6-10(18-9)7-14-11(16)8-15-12(17)
19-13(2,3)4/h5-6H,7-8H2,1-4H3,(H,14,16)(H,15,17)

Monday, April 09, 2007

UC0236

Smiles:O=C(CN)N(Cc1ccc(C)o1)C(c2ccccc2)C(=O)NC(C)(C)C
InChI=1/C20H27N3O3/c1-14-10-11-16(26-14)13-23(17(24)12-21)18(15-8-6-5-7-9-15)19
(25)22-20(2,3)4/h5-11,18H,12-13,21H2,1-4H3,(H,22,25)

UC0235


HNMR -500MHz
HNMR -300MHz
CNMR
DEPT
All protonated carbons
Overlay of CNMR and All protonated carbons
FAB
Characterized as EXP086B
Smiles:O=C(CNC(=O)OC(C)(C)C)N(Cc1ccc(C)o1)C(c2ccccc2)C(=O)NC(C)(C)C
InChI=1/C25H35N3O5/c1-17-13-14-19(32-17)16-28(20(29)15-26-23(31)
33-25(5,6)7)21(18-11-9-8-10-12-18)22(30)27-24(2,3)4/h8-14,21H,15-16H2,1-7H3,(H,26,31)(H,27,30)

UC0234

Name: Dithranol
SMILES: Oc2cccc1Cc3cccc(O)c3C(=O)c12
InChI=1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2

UC0233

Name: alpha-cyano-4-hydroxycinnamic acid
SMILES: Oc1ccc(/C=C(\C#N)C(O)=O)cc1
InChI=1/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+

UC0232

Name: 2,5-dihydroxybenzoic acid
SMILES: O=C(O)c1cc(O)ccc1O
InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

Monday, April 02, 2007

UC0231

Name : Benzaldehyde
Smiles:O=Cc1ccccc1
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
HNMR in CDCl3(700uL /300uL) Varian Inova 300MHz
CNMR in CDCl3(700uL /300uL) Varian Inova 300MHz

UC0230



SMILES: CC(C)(C)NC(=O)C(c1ccc2OCOc2c1)N(Cc3ccc(C)o3)C(=O)CN

Intermediate generated when cyclizing 62E