Hydroquinone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H6O2
Molecular Weight: 110.111
InChI= 1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
IUPAC Name:  Hydroquinone
CAS Number: 123-31-9
PubChem: 785
NMRShiftDB: 10015976
Spectrometer: Bruker ARX 400 MHz
Solvent: Acetone-d6
Provided by:  WebSpectra: Beginning Problem #13


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.7224  2
6.6449  4
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
150.236
115.740
			
 

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: 0.997276 (     785)    2: 0.991876 ( 6477917)    3: 0.988409 (    5054)
    4: 0.987895 (     289)    5: 0.966876 (  440554)    6: 0.966791 (   20320)
    7: 0.959880 (  102081)    8: 0.927135 (  145421)    9: 0.923964 (   18613)
   10: 0.917580 ( 6442690)
			

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: 0.979532 (     785)    2: 0.965290 ( 6400134)    3: 0.938281 ( 5083295)
    4: 0.913005 (  123047)    5: 0.911723 (  424847)    6: 0.903716 (  435619)
    7: 0.900595 (  573627)    8: 0.898239 (    7814)    9: 0.886587 (   22208)
   10: 0.882787 (  182090)
			

Comments:

The top FindIt structure is the correct one.


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