1-Bromo-2,5-diacetoxy-3-methoxybenzene
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C11H11BrO5
Molecular Weight: 303.106
InChI= 1/C11H11BrO5/c1-6(13)16-8-4-9(12)11(17-7(2)14)10(5-8)15-3/h4-5H,1-3H3
IUPAC Name:  1-Bromo-2,5-diacetoxy-3-methoxybenzene
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #7


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.2591  0.01
6.9633  0.5
6.9570  0.5

6.6862  0.5
6.6799  0.5

3.7876  3

2.3409  3
2.2686  3
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
168.8047
167.7397
152.5467
148.7167
135.6597
117.2837
116.8417
105.7047
56.2500
20.9272
20.3025
			
 

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: 0.995525 (     U24)    2: 0.911298 ( 5066910)    3: 0.885192 ( 4763755)
    4: 0.884766 ( 4763768)    5: 0.881296 ( 4771837)    6: 0.849599 ( 4763788)
    7: 0.849083 (  819971)    8: 0.848555 (  883429)    9: 0.845841 ( 4763801)
   10: 0.844633 ( 7028757)
			

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

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.933787 (  345839)    2: 0.928037 (     U24)    3: 0.923229 (  156609)
    4: 0.920033 (  832784)    5: 0.903931 (  686126)    6: 0.900448 (  822102)
    7: 0.899990 ( 4071305)    8: 0.899138 (  649185)    9: 0.898146 ( 3613563)
   10: 0.898096 ( 7474700)
			

Comments:

The correct structure obtains FindIt place one for molecular formula and proton results. Predicted carbon shifts don't describe this molecule well. But place two is an acceptable FindIt rating for it.


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