Methyl 3-bromopropionate
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C4H7BrO2
Molecular Weight: 167.001
InChI= 1/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
IUPAC Name:  Methyl 3-bromopropionate
CAS Number: 3395-91-3
PubChem: 76934
NMRShiftDB: 20072296
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #3


 

1D Proton Resonances From Web Site:


$> cat proton.ll
3.6861  3
3.5557  0.5
3.5386  1
3.5216  0.5
2.9024  0.5
2.8854  1
2.8683  0.5
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
170.948
51.9925
37.4875
25.8411
			
 

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: 0.994114 (   76934)    2: 0.949524 (  304776)    3: 0.946971 (  102860)
    4: 0.943242 (   13564)    5: 0.923475 (    7748)    6: 0.914831 (    6655)
    7: 0.914242 (   95576)    8: 0.904562 (   78068)    9: 0.898246 (   75809)
   10: 0.869023 (   74924)
			

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: 0.978918 (   76934)    2: 0.942380 ( 3080588)    3: 0.934511 (   88657)
    4: 0.931817 (   84913)    5: 0.929755 ( 1558496)    6: 0.927013 (   18050)
    7: 0.926776 ( 4485749)    8: 0.925722 (   77781)    9: 0.923557 (  102338)
   10: 0.923420 ( 2463137)
			

Comments:

The best FindIt structure is the correct one.


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