(S)-beta-Methyl-gamma-butyrolactone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C5H8O2
Molecular Weight: 100.116
InChI= 1/C5H8O2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3
IUPAC Name:  (S)-beta-Methyl-gamma-butyrolactone
PubChem: 98451
NMRShiftDB: 20055536
Spectrometer: 500 MHz
Solvent: CDCl3
Provided by:  E. Pretsch et al., Computer-Aided Structure Elucidation, WILEY-VCH 2002.


 

1D Proton Resonances From Book:


$> cat proton.ll
4.38    1.00
3.84    1.00
2.63    1.96
2.11    1.01
1.12    3.08
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
177.10
74.50
35.90
30.20
17.70
			
 

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 4.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.980411 (   98323)    2: 0.978641 (  545830)    3: 0.973619 (  102518)
    4: 0.972873 (   98451)    5: 0.971474 (  520667)    6: 0.968070 (    7921)
    7: 0.967166 (  417575)    8: 0.964503 (   18522)    9: 0.959625 (   19166)
   10: 0.957063 ( 5463134)
			

Top 20 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 16.

FindIt Structures

 Best 20 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.934401 ( 4999039)    2: 0.910328 (    7921)    3: 0.908048 (   98323)
    4: 0.906148 (  131760)    5: 0.904445 (  240590)    6: 0.897283 ( 5159169)
    7: 0.895622 ( 4605379)    8: 0.892882 (  142751)    9: 0.891831 (   11427)
   10: 0.891757 (  114539)   11: 0.890154 ( 4178515)   12: 0.890111 (    4378)
   13: 0.888248 (   20027)   14: 0.888103 ( 1770069)   15: 0.887769 (   96286)
   16: 0.886581 (   98451)   17: 0.883979 (  533738)   18: 0.883247 (  474240)
   19: 0.881982 ( 2795174)   20: 0.881475 (  143325)
			

Comments:

The correct structure is within the top 20 FindIt places.


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