3-Chloro-1-propanol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C3H7ClO
Molecular Weight: 94.540
InChI= 1/C3H7ClO/c4-2-1-3-5/h5H,1-3H2
IUPAC Name:  3-Chloropropan-1-ol
CAS Number: 627-30-5
PubChem: 12313
NMRShiftDB: 10024109
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #27


 

1D Proton Resonances From Web Site:


$> cat proton.ll
3.7905  .5
3.7848  .5

3.6863  .5
3.6712  1
3.6561  .5

3.5927  .5
3.5768  1
3.5666  .5
3.5608  .01

1.9332  .4
1.9179  .4
1.9023  .4
1.8868  .4
1.8713  .4
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
58.695
41.4194
34.6393
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 6 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 6 structures are consistent with the molecular formula.)

FindIt Structures

 Best 6 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.989273 (   12313)    2: 0.959574 (    6566)    3: 0.950513 (   31370)
    4: 0.931357 (   12316)    5: 0.890262 (  137067)    6: 0.889512 (   18523)
			

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: 0.969788 (   12313)    2: 0.968220 ( 6993230)    3: 0.949581 (    9086)
    4: 0.941381 (  167967)    5: 0.940216 ( 3362872)    6: 0.940058 (  448009)
    7: 0.938784 ( 2733143)    8: 0.937789 (  106986)    9: 0.935012 (  120985)
   10: 0.927725 ( 7048569)
			

Comments:

The top structure is the correct one.


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