Camphor
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H16O
Molecular Weight: 152.233
InChI= 1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
IUPAC Name:  1,7,7-Trimethylnorboran-2-one
CAS Number: 464-48-2
PubChem: 2537
NMRShiftDB: 10008814
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Advanced Problem #14


 

1D Proton Resonances From Web Site:


$> cat proton.ll
2.2787  .17
2.2690  .17
2.2593  .17
2.2332  .17
2.2235  .17
2.2138  .17

2.0049  .25
1.9940  .5
1.9827  .25

1.8891  .11
1.8803  .11
1.8711  .11
1.8624  .11
1.8527  .11
1.8421  .11
1.8309  .11
1.8226  .11
1.8122  .11

1.7702  .25
1.7607  .25
1.7247  .25
1.7152  .25

1.6201  .17
1.6110  .17
1.5870  .17
1.5787  .17
1.5577  .17
1.5533  .17

1.3341  .18
1.3231  .18
1.3108  .18
1.3003  .18
1.2776  .18
1.2696  .18
1.2626  .18
1.2412  .18
1.2322  .18
1.2183  .18
1.2089  .18

0.8714  .01
0.8621  3
0.8178  .01
0.8080  3
0.7451  .01
0.7360  3
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
219.233
57.4367
46.5269
43.0648
42.7279
29.6970
26.8467
19.5583
18.9324
9.04586
			
 

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: 0.986865 (    2537)    2: 0.986391 (  565598)    3: 0.985815 (  565572)
    4: 0.985271 (  565267)    5: 0.982451 (  376006)    6: 0.982234 (   11027)
    7: 0.981881 (   25132)    8: 0.981815 (   86707)    9: 0.980390 (  557564)
   10: 0.979525 (   91159)
			

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

The correct structure is at position 10.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.955257 ( 1753749)    2: 0.935786 ( 2750180)    3: 0.925868 ( 1416727)
    4: 0.920670 (   25132)    5: 0.918736 ( 2750038)    6: 0.918679 ( 2750034)
    7: 0.918435 (   14525)    8: 0.918051 ( 2750932)    9: 0.915744 ( 2750928)
   10: 0.915530 (    2537)
			

Comments:

For molecular formula and proton information, the top structure is the correct one.


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