Anthranilic Acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H7NO2
Molecular Weight: 137.136
InChI= 1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
IUPAC Name:  2-Aminobenzoic acid
CAS Number: 118-92-3
PubChem: 227
NMRShiftDB: 10008784
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #29


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.7206  .25
7.7166  .25
7.7005  .25
7.6965  .25

7.2329  .14
7.2288  .14
7.2154  .14
7.2118  .14
7.2080  .14
7.1946  .14
7.1905  .14

6.7582  .25
6.7563  .25
6.7375  .25
6.7355  .25

6.5222  .17
6.5195  .17
6.5045  .17
6.5021  .17
6.4847  .17
6.4820  .17

2.5086  .1
2.5042  .1
2.4999  .1
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
169.7205
151.6085
133.8305
131.2845
116.4455
114.7005
109.7235
			
 

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: 0.960089 (     227)    2: 0.956988 (   65052)    3: 0.956363 (    5147)
    4: 0.956058 (     978)    5: 0.955677 (   27565)    6: 0.954668 (    7419)
    7: 0.950545 (  342403)    8: 0.937927 ( 3734162)    9: 0.934623 (   12169)
   10: 0.934320 ( 5324608)
			

Top 30 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 22.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.951520 (  392122)    2: 0.944095 (  605564)    3: 0.939674 ( 1515256)
    4: 0.938969 (   93098)    5: 0.938112 (  139385)    6: 0.937793 (   12476)
    7: 0.937575 (   17154)    8: 0.936253 (  459111)    9: 0.936203 ( 3622094)
   10: 0.933489 (   66646)   11: 0.930776 ( 1754632)   12: 0.930554 ( 6347311)
   13: 0.930369 ( 2775130)   14: 0.929719 (  456718)   15: 0.929053 (   75071)
   16: 0.925822 ( 1540727)   17: 0.925363 ( 5356642)   18: 0.923439 (  542113)
   19: 0.923256 (   88691)   20: 0.922858 (  200623)   21: 0.922126 ( 2064102)
   22: 0.921893 (     227)   23: 0.921611 ( 6235459)   24: 0.921488 ( 3641571)
   25: 0.921005 (   80807)   26: 0.920908 (   64948)   27: 0.920477 (   79858)
   28: 0.920329 (   16475)   29: 0.918951 (  432298)   30: 0.918924 (   37879)
			

Comments:

Hetero-atom protons tend to rapidly exchange and NMRgraph does not predict them and FindIt does not depend on them. The CID 392122 dimer obtains spot one using the proton and carbon analysis results. A specified molecular weight range or the molecular formula would rule out such misinterpretations.


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