usefulchem-molecules
Database of molecules pertinent to Useful Chemistry Project. One molecule per post. Use automation to process whenever possible. We are happy to share compounds that we can spare, as long as their use is reported openly (included failed experiments). NOTE: ANYTHING POSTED HERE IS MADE PUBLIC IMMEDIATELY AND DONATED TO THE PUBLIC DOMAIN . ANYONE MAY USE, EVEN FOR COMMERCIAL PURPOSES, AS LONG AS ATTRIBUTION IS MADE TO THE RELEVANT POSTS IN THIS BLOG.
Thursday, December 06, 2007
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
Wednesday, August 01, 2007
Wednesday, June 27, 2007
Wednesday, June 20, 2007
UC0251
Smiles :FC(F)(F)C(O2)=CC=C2CN(C(CNC(OC(C)(C)C)=O)=O)C(C(NCC3=CC=CC=C3)=O)C1=CC=CC=C1
InChI=1/C28H30F3N3O5/c1-27(2,3)39-26(37)33-17-23(35)34(18-21-14-15-22(38-21)28(29,30)31)24(20-12-8-5-9-13-20)25
(36)32-16-19-10-6-4-7-11-19/h4-15,24H,16-18H2,1-3H3,(H,32,36)(H,33,37)
Labels: Exp109Ugi
Thursday, June 14, 2007
Friday, June 08, 2007
Saturday, May 26, 2007
Thursday, May 17, 2007
Tuesday, May 15, 2007
Friday, May 11, 2007
Tuesday, April 24, 2007
Wednesday, April 11, 2007
Monday, April 09, 2007
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)
Monday, April 02, 2007
UC0230
SMILES: CC(C)(C)NC(=O)C(c1ccc2OCOc2c1)N(Cc3ccc(C)o3)C(=O)CN
Intermediate generated when cyclizing 62E
Tuesday, March 27, 2007
UC0229
Name :N-[(5-methyl-2-furyl)methyl]acetamide
Smiles:O=C(C)NCc1oc(C)cc1
InChI=1/C8H11NO2/c1-6-3-4-8(11-6)5-9-7(2)10/h3-4H,5H2,1-2H3,(H,9,10)
IR Neat [Perkin Elmer-FTIR Specttrum 1000]
HNMR [CDCl3- Varian Inova 300MHz]
CNMR [CDCl3 -Varian Inova 300MHz]
DEPT [Image]
All Protonated Carbons [90 Pulse]
Monday, March 26, 2007
Tuesday, March 06, 2007
UC0227
Smiles :O=C(CNC(=O)OC(C)(C)C)N(Cc1ccc(C)o1)C(c2ccc(OC)c(OC)c2)C(=O)NCc3ccccc3
InChI=1/C30H37N3O7/c1-20-12-14-23(39-20)19-33(26(34)18-32-29(36)40-30(2,3)4)27(22-13-15-24(37-5)25(16-22)38-6)28(35)31-17-21-10-8-7-9-11-21/h7-16,27H,17-19H2,1-6H3,(H,31,35)(H,32,36)
H NMR in CDCl3
H NMR in CDCl3 / CD3OD
64C 13C-NMR
64C -DEPT spectrum:image
64C-DEPT -190 degree pulse [All Protonated Carbon]
UC0226
Smiles : [H]/C(C2=CC(OC)=C(OC)C=C2)=N/CC1=CC=C(C)O1
InChI=1/C15H17NO3/c1-11-4-6-13(19-11)10-16-9-12-5-7-14(17-2)15(8-12)18-3/h4-9H,10H2,1-3H3/b16-9-
Name: N-[(1Z)-(3,4-dimethoxyphenyl)methylene]-1-(5-methyl-2-furyl)methanamine,
Imine of Veratraldehyde and 5-Methylfurfurylamine.
H NMR : (CD3OD / Varian Inova 300MHz)
C NMR : (CD3OD / Varian Inova 300MHz)
H NMRAssignments
Monday, March 05, 2007
Thursday, February 22, 2007
UC0224
Ugi product formed in experiment 52
SMILES: CC(C)(C)NC(=O)C(c1ccc2OCOc2c1)N(Cc3ccc(C)o3)C(=O)CNC(=O)OC(C)(C)C
Crude HNMR (300 Varian Innova)
Tuesday, January 23, 2007
UC0223
Name : tert-butyl isocyanide
SMILES:CC(C)(C)[N+]#[C-]
SYNTHESIS:
CAS: 7188-38-7
COMMERCIAL SOURCE: Sigma Aldrich
1H-NMR (in CD3OD, 300MHz Varian inova, 01-24-2007) -JspecView
13C-NMR (in CD3OD, 300MHz Varian inova, 01-24-2007) JspecVIew
SMILES:CC(C)(C)[N+]#[C-]
SYNTHESIS:
CAS: 7188-38-7
COMMERCIAL SOURCE: Sigma Aldrich
1H-NMR (in CD3OD, 300MHz Varian inova, 01-24-2007) -JspecView
13C-NMR (in CD3OD, 300MHz Varian inova, 01-24-2007) JspecVIew
Friday, January 05, 2007
UC0222
N-[(1E)-1,3-benzodioxol-5-ylmethylene]-1-(5-methyl-2-furyl)methanamine
SMILES: Cc1ccc(o1)C\N=C\c2ccc3OCOc3c2
crude NMR available
Wednesday, December 20, 2006
UC0221
Name: 3,4-dimethoxy benzaldehyde
Common Name : Veratraldehyde
Smiles: [H]C(C1=CC(OC)=C(OC)C=C1)=O
Inchi: InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
HMR- (800uL 1M Solution in CDCl3 at room temp) JCAMP obtained on a 300MHz Varian Inova (12/19/2006)
CMR -(800uL 1M Solution in CDCl3 at room temp) JCAMP obtained on a 300MHz Varian Inova (12/19/2006)