Glycerol Acetonide
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C6H12O3
Molecular Weight: 132.158
InChI= 1/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
IUPAC Name:  (2,2-Dimethyl-1,3-dioxolan-4-yl)methanol
CAS Number: 100-79-8
PubChem: 7528
NMRShiftDB: 10027309
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Advanced Problem #2


 

1D Proton Resonances From Web Site:


$> cat proton.ll
4.1712  0.09
4.1608  0.09
4.1576  0.09
4.1549  0.09
4.1446  0.09
4.1415  0.09
4.1390  0.09
4.1311  0.09
4.1285  0.09
4.1252  0.09
4.1148  0.09
3.9749  0.25
3.9585  0.25
3.9544  0.25
3.9380  0.25
3.7057  0.25
3.6894  0.25
3.6852  0.25
3.6689  0.25
3.6236  0.25
3.6134  0.25
3.5946  0.25
3.5843  0.25
3.5340  0.25
3.5205  0.25
3.5049  0.25
3.4915  0.25
2.8456  0.01
2.0885  0.01
1.3525  3
1.2856  3
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
109.2045
76.0944
65.0944
62.8248
26.4962
25.2031
			
 

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: 0.990568 (    7528)    2: 0.986995 (  538742)    3: 0.975828 (  301641)
    4: 0.975049 (   81366)    5: 0.974803 (  536516)    6: 0.971937 (   84152)
    7: 0.971263 (   62572)    8: 0.966850 (  538804)    9: 0.965944 (  117252)
   10: 0.965092 (  543619)
			

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: 0.962609 (    7528)    2: 0.953662 (   96011)    3: 0.952339 (  282520)
    4: 0.921782 (  270730)    5: 0.911915 (  318275)    6: 0.908605 ( 4047032)
    7: 0.908388 (  315769)    8: 0.897960 (  282952)    9: 0.894545 ( 4414672)
   10: 0.887025 (  567352)
			

Comments:

The top FindIt structure is the correct one.


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