Isoindole
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C13H13NO4
Molecular Weight: 247.247
InChI= 1/C13H13NO4/c1-3-18-13(17)8(2)14-11(15)9-6-4-5-7-10(9)12(14)16/h4-8H,3H2,
1-2H3
IUPAC Name:  Ethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CAS Number: 61020-64-2
PubChem: 305258
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384326410.256-1207.6291 m 54 s
carbon (2)1638447325000.000-1380.2899 m 6 s


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 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.970229 (  305258)    2: 0.967835 (  272762)    3: 0.966484 ( 6324483)
    4: 0.965045 (11149290)    5: 0.964764 (  824848)    6: 0.963721 ( 2166070)
    7: 0.963403 ( 7624916)    8: 0.963326 (  684922)    9: 0.962939 (  900079)
   10: 0.962826 ( 5398822)
			

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: 0.954064 (  305258)    2: 0.908896 (  600337)    3: 0.905665 (  272762)
    4: 0.903017 (  582703)    5: 0.901508 (  682596)    6: 0.899045 (10489006)
    7: 0.898416 ( 3580731)    8: 0.897970 (  220236)    9: 0.895226 ( 2488849)
   10: 0.894921 (  827789)
			

Comments:

The student shimming of this proton spectrum is very poor. However, the FindIt first place is a nice result.


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