3-Nitrophenol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H5NO3
Molecular Weight: 139.109
InChI= 1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
IUPAC Name:  3-Nitrophenol
CAS Number: 554-84-7
PubChem: 11137
NMRShiftDB: 20045305
Spectrometer: Bruker ARX 400 MHz
Solvent: Methanol-d4
Provided by:  WebSpectra: Beginning Problem #18


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.6699  .13
7.6676  .13
7.6644  .13
7.6621  .13
7.6495  .13
7.6472  .13
7.6440  .13
7.6417  .13

7.5836  .25
7.5779  .5
7.5722  .25

7.3906  .25
7.3703  .25
7.3700  .25
7.3497  .25

7.1536  .13
7.1513  .13
7.1475  .13
7.1452  .13
7.1331  .13
7.1309  .13
7.1270  .13
7.1247  .13

4.9863  1

3.3233  .02
3.3192  .02
3.3151  .02
3.3110  .02
3.3069  .02			
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
159.696
150.534
131.173
122.857
115.057
110.838			
			
 

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 10.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.987381 (  565216)    2: 0.985946 ( 4660827)    3: 0.985670 (   97353)
    4: 0.984449 (  120338)    5: 0.981504 (  280756)    6: 0.978817 (   13401)
    7: 0.978239 (    6947)    8: 0.977778 (   69114)    9: 0.977607 (   69113)
   10: 0.972093 (   11137)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 6.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.951834 ( 5355324)    2: 0.944140 ( 2749915)    3: 0.943338 ( 6338809)
    4: 0.942669 (   44994)    5: 0.942285 (   68013)    6: 0.940938 (   11137)
    7: 0.940930 (  637546)    8: 0.939288 ( 2777230)    9: 0.938852 ( 4071421)
   10: 0.934478 ( 4243239)
			

Comments:

The correct structure is identified using a combination of MF, proton, and carbon information. For both shown combinations, the correct structure is within the top ten places.


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