S-Phenylalanol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C9H13NO
Molecular Weight: 151.206
InChI= 1/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2
IUPAC Name:  2-Amino-3-phenyl-propan-1-ol
CAS Number: 16088-07-6
PubChem: 76652
NMRShiftDB: 20039264
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Advanced Problem #8


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.3124  .38
7.3088  .38
7.2949  .38
7.2762  .38
7.2606  .38
7.2315  .38
7.2284  .38
7.2183  .38
7.2132  .38
7.2075  .38
7.1924  .38
7.1890  .38
7.1719  .38

3.6311  .25
3.6215  .25
3.6043  .25
3.5947  .25

3.4073  .25
3.3894  .25
3.3806  .25
3.3626  .25

3.1306  .08
3.1207  .08
3.1178  .08
3.1124  .08
3.1085  .08
3.0995  .08
3.0964  .08
3.0906  .08
3.0865  .08
3.0813  .08
3.0783  .08
3.0684  .08

2.8021  .25
2.7893  .25
2.7685  .25
2.7556  .25

2.5333  .6
2.5115  .6
2.4996  .6
2.4778  .6
2.4115  .6
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
138.605
129.099
128.463
126.294
65.9138
54.1112
40.5375
			
 

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: 0.971793 (   76652)    2: 0.971188 ( 3758046)    3: 0.965528 ( 1712812)
    4: 0.965496 (  121548)    5: 0.963083 (  203500)    6: 0.961130 (  220423)
    7: 0.960069 ( 4091386)    8: 0.959603 (    4348)    9: 0.958228 (  220424)
   10: 0.956081 ( 4574248)
			

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: 0.954984 (   76652)    2: 0.940394 (  548289)    3: 0.928054 ( 6394114)
    4: 0.926031 ( 1835096)    5: 0.923505 (  124606)    6: 0.922996 ( 7129149)
    7: 0.921797 (  250674)    8: 0.919746 (  501443)    9: 0.918932 (  188406)
   10: 0.918518 (  411130)
			

Comments:

The top FindIt structure is the correct one.


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