Hex-5-en-1-ol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H12O
Molecular Weight: 100.159
InChI= 1/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2
IUPAC Name:  Hex-5-en-1-ol
CAS Number: 821-41-0
PubChem: 69963
NMRShiftDB: 10027386
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #10


 

1D Proton Resonances From Web Site:


$> cat proton.ll
5.7658  .1
5.7482  .1
5.7404  .1
5.7325  .1
5.7235  .1
5.7065  .1
5.6976  .1
5.6897  .1
5.6809  .1
5.6642  .1

4.9451  .11
4.9411  .11
4.9359  .11
4.9320  .11
4.9023  .11
4.8983  .11
4.8931  .11
4.8892  .11
4.8753  .11
4.8723  .11
4.8695  .11
4.8670  .11
4.8640  .11
4.8498  .11
4.8468  .11
4.8441  .11
4.8416  .11
4.8385  .11

3.6166  .38
3.6038  .38
3.8912  .38
3.5156  .38
3.4994  .38
3.4868  .38
3.4830  .38
3.4702  .38

2.0154  .25
2.0120  .25
2.0086  .25
1.9938  .25
1.9761  .25
1.9620  .25
1.9586  .25
1.9552  .25

1.5092  .15
1.5066  .15
1.4930  .15
1.4913  .15
1.4896  .15
1.4814  .15
1.4755  .15
1.4714  .15
1.4689  .15
1.4649  .15
1.4595  .15
1.4539  .15
1.4529  .15
1.4428  .15
1.4378  .15
1.3927  .15
1.3821  .15
1.3747  .15
1.3722  .15
1.3643  .15
1.3572  .15
1.3534  .15
1.3449  .15
1.3387  .15
1.3352  .15
1.3207  .15
1.3174  .15
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
138.4213
114.2433
61.9668
33.4332
31.7946
24.8293
			
 

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: 0.974472 (   69963)    2: 0.937612 (  123525)    3: 0.935931 (   41170)
    4: 0.935367 (   61370)    5: 0.935367 ( 5365589)    6: 0.931860 (   89737)
    7: 0.931244 (  136489)    8: 0.929733 (  534258)    9: 0.928074 (   10993)
   10: 0.928074 ( 5281167)
			

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: 0.962080 (   69963)    2: 0.905392 ( 6428899)    3: 0.890143 ( 3019036)
    4: 0.888568 (  543123)    5: 0.879242 (   41170)    6: 0.874185 (  534879)
    7: 0.872901 (  123525)    8: 0.869756 ( 3018636)    9: 0.869168 (   39433)
   10: 0.867197 (   89737)
			

Comments:

The top FindIt structure is the correct one.


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