2-Phenylethanol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H10O
Molecular Weight: 122.164
InChI= 1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
IUPAC Name:  2-Phenylethanol
CAS Number: 60-12-8
PubChem: 6054
NMRShiftDB: 10005788
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #19


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.3579  .22
7.3555  .22
7.3516  .22
7.3420  .22
7.3399  .22
7.3363  .22
7.3245  .22
7.3191  .22
7.3173  .22

7.2718  .6
7.2689  .6
7.2552  .6
7.2512  .6
7.2352  .6

3.8442  .5
3.8274  1
3.8106  .5

2.8820  .5
2.8652  1
2.8484  .5

2.3554  1			
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
138.4714
128.8994
128.3844
126.2614
63.4067
39.0096		
			
 

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: 0.990791 (    6054)    2: 0.947328 (   10869)    3: 0.946657 (   11505)
    4: 0.944559 (    6994)    5: 0.943502 (   11476)    6: 0.941912 (  561490)
    7: 0.927641 (    7674)    8: 0.924547 (    7409)    9: 0.908890 (    6997)
   10: 0.905419 (   31242)
			

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: 0.972313 (    6054)    2: 0.966759 (  224265)    3: 0.960616 (   69685)
    4: 0.953408 ( 4116415)    5: 0.948074 (  286205)    6: 0.941837 ( 1722145)
    7: 0.941282 ( 3027228)    8: 0.939233 (  224336)    9: 0.939233 ( 4607773)
   10: 0.937867 ( 4269754)
			

Comments:

The top structure is the correct one.


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