Cyclohexanone_b
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H10O
Molecular Weight: 98.143
InChI= 1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
IUPAC Name:  Cyclohexanone
CAS Number: 108-94-1
PubChem: 7967
NMRShiftDB: 10005716
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1664.832?
carbon8192?20000.00-2112.864?


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


 

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: 0.987219 (    7967)    2: 0.982772 (  637939)    3: 0.972174 (  637991)
    4: 0.967037 (  276343)    5: 0.963692 (10931374)    6: 0.960547 (    9246)
    7: 0.959059 (   70234)    8: 0.958002 (11773601)    9: 0.945287 (11051584)
   10: 0.944578 (10920451)
			

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: 0.974577 (    7967)    2: 0.940986 (  139109)    3: 0.932961 (  521684)
    4: 0.930143 (   10400)    5: 0.921412 ( 3041845)    6: 0.912643 ( 3485600)
    7: 0.912190 (10103235)    8: 0.906464 (  281640)    9: 0.903997 (  145128)
   10: 0.898039 (   76365)
			

Comments:

The top FindIt structure is the correct one.


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