Isopropanol
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C3H8O
Molecular Weight: 60.095
InChI= 1/C3H8O/c1-3(2)4/h3-4H,1-2H3
IUPAC Name:  Propan-2-ol
CAS Number: 67-63-0
PubChem: 3776
NMRShiftDB: 10016625
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #6


 

1D Proton Resonances From Web Site:


$> cat proton.ll
3.8467  0.1
3.8313  0.2
3.8160  0.4
3.8006  0.2
3.7852  0.1
3.6459  0.5
3.6375  0.5
1.0231  3
1.0076  3
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
63.6340
24.9059
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 3 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 3 structures are consistent with the molecular formula.)

FindIt Structures

 Best 3 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.991016 (    3776)    2: 0.934253 (    1031)    3: 0.918511 (   10903)
			

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: 0.987351 (    3776)    2: 0.956410 (  123390)    3: 0.954896 (  558181)
    4: 0.941224 (   69486)    5: 0.939488 (   80867)    6: 0.939014 (  237574)
    7: 0.937046 (  270349)    8: 0.926583 (   21531)    9: 0.926583 ( 4186943)
   10: 0.924201 (   24233)
			

Comments:

The correct structure obtains FindIt spot one in both cases.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map