3-Oxo-1-(4-toluidino)-1,3-dihydro-2-
benzofuran-1-carboxamide

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C16H14N2O3
Molecular Weight: 282.294
InChI= 1/C16H14N2O3/c1-10-6-8-11(9-7-10)18-16(15(17)20)13-5-3-2-4-12(13)14(19)21-16/h2-
9,18H,1H3,(H2,17,20)/f/h17H2
IUPAC Name:  3-Oxo-1-(4-toluidino)-1,3-dihydro-2-benzofuran-1-carboxamide
PubChem: 643568
NMRShiftDB: 30000300
Spectrometer: Bruker AMX 400 MHz
Solvent: DMSO-d6
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326010.256-1197.4991 m 54 s
carbon16384600025000.000-1418.1361 h 45 m


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.974705 ( 4369559)    2: 0.974323 (  643568)    3: 0.973026 ( 5818519)
    4: 0.972696 ( 2265896)    5: 0.972690 ( 6265470)    6: 0.972317 ( 5332182)
    7: 0.972221 ( 8352969)    8: 0.971804 (  227972)    9: 0.971757 (  154850)
   10: 0.971596 ( 5782288)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.977098 (  643568)    2: 0.937762 ( 5290994)    3: 0.937762 ( 6751670)
    4: 0.935096 ( 5439427)    5: 0.935096 ( 6751093)    6: 0.934712 ( 2224270)
    7: 0.934651 ( 1113690)    8: 0.933386 ( 6120788)    9: 0.931974 ( 5456351)
   10: 0.931974 ( 6754678)
			

Comments:

With carbon and proton information, the correct structure is at FindIt place one.


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