3-Bromocyclohexene
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H9Br
Molecular Weight: 161.040
InChI= 1/C6H9Br/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2
IUPAC Name:  3-Bromocyclohexene
PubChem: 137057
NMRShiftDB: 20209
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384326410.256-1207.6291 m 54 s
carbon (20)1638448225000.000-1377.09711 m 41 s


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: 0.965244 (  137057)    2: 0.956924 (  520736)    3: 0.942767 (  549025)
    4: 0.911134 (  584273)    5: 0.910600 (  519775)    6: 0.906234 ( 4914678)
    7: 0.885321 (  556925)    8: 0.880728 (  144809)    9: 0.879899 (  556844)
   10: 0.827918 (  352496)
			

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

The correct structure is at position 8.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.917274 ( 8030534)    2: 0.910426 ( 6455313)    3: 0.905033 ( 5142042)
    4: 0.905022 (  564580)    5: 0.896168 (   17120)    6: 0.895553 ( 2734521)
    7: 0.893971 ( 6374072)    8: 0.891004 (  137057)    9: 0.886189 ( 5073340)
   10: 0.885705 (  141073)
			

Comments:

The top FindIt structure for MF and proton information is the correct one.


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