Ethyl Cinnamate
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C11H12O2
Molecular Weight: 176.212
InChI= 1/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
IUPAC Name:  3-Phenylacrylic acid ethyl ester
CAS Number: 103-36-6
PubChem: 7649
NMRShiftDB: 10025085
Spectrometer: Bruker DRX 400 MHz
Solvent: CDCl3
Provided by:  Dr. Shi Bai, University of Delaware, Newark, Delaware

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384325592.841-325.4542 m 7 s
carbon (2)327683227173.913-2084.4752 m 15 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: 0.963458 (    7649)    2: 0.963458 ( 5284656)    3: 0.951252 (  159033)
    4: 0.950301 (   89651)    5: 0.947220 (   16252)    6: 0.938516 (  293449)
    7: 0.934647 ( 6335327)    8: 0.933705 ( 5357661)    9: 0.933551 ( 5358281)
   10: 0.933387 ( 6198622)
			

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: 0.962524 (    7649)    2: 0.962524 ( 5284656)    3: 0.951939 (  201471)
    4: 0.950320 ( 5942507)    5: 0.949794 (  141107)    6: 0.933574 ( 7171371)
    7: 0.931405 ( 6341788)    8: 0.930039 (  627150)    9: 0.929605 ( 7171370)
   10: 0.928520 (  606552)
			

Comments:

The top FindIt structure is the correct one.


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