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

$> 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			
			

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

Automated VerifyIt Proton Assignments:

Automated VerifyIt Carbon Assignments:

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

The correct structure is at position 10.

 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.

 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.