o-Anisidine
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H9NO
Molecular Weight: 123.152
InChI= 1/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
IUPAC Name:  2-Methoxyaniline
CAS Number: 90-04-0
PubChem: 7000
NMRShiftDB: 10008621
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #12


 

1D Proton Resonances From Web Site:


$> cat proton.ll
6.7613  .18
6.7548  .18
6.7457  .18
6.7424  .18
6.7392  .18
6.7365  .18
6.7265  .18
6.7204  .18
6.7095  .18
6.7016  .18
6.6945  .18
6.6797  .18
6.6756  .18
6.6637  .18
6.6596  .18
6.6562  .18
6.6438  .18
6.6399  .18
6.5863  .18
6.5844  .18
6.5682  .18
6.5647  .18

3.7237  2
3.6668  3
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
146.702
135.888
120.554
117.643
114.382
109.931
54.6958
			
 

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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.996925 (    7732)    2: 0.991509 (    7000)    3: 0.990377 (   10824)
    4: 0.955886 (  185508)    5: 0.951634 ( 5231768)    6: 0.949953 (    5931)
    7: 0.947657 (   17818)    8: 0.944126 (   97472)    9: 0.944046 (  735894)
   10: 0.943418 (   69138)
			

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: 0.980937 (    7000)    2: 0.937237 (   86879)    3: 0.931310 (    7732)
    4: 0.929436 (  618831)    5: 0.925015 ( 3014479)    6: 0.924686 ( 5152072)
    7: 0.922568 (  408924)    8: 0.922480 ( 2772123)    9: 0.921371 (  415063)
   10: 0.919901 (  290090)
			

Comments:

The top structure using carbon information is the correct one.


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