1,1,3,3-Tetramethoxypropane
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H16O4
Molecular Weight: 164.200
InChI= 1/C7H16O4/c1-8-6(9-2)5-7(10-3)11-4/h6-7H,5H2,1-4H3
IUPAC Name:  1,1,3,3-Tetramethoxypropane
CAS Number: 102-52-3
PubChem: 66019
NMRShiftDB: 20077720
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #20


 

1D Proton Resonances From Web Site:


$> cat proton.ll
4.4487  .67
4.4339  .67
4.4191  .67

3.2870  12

1.8871  .67
1.8723  .67
1.8575  .67
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
101.663
52.8821
36.0557
			
 

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: 0.993398 (   66019)    2: 0.951370 (  542424)    3: 0.942091 (   56738)
    4: 0.914884 ( 5287451)    5: 0.912460 (   78164)    6: 0.908155 (  333900)
    7: 0.903693 (  231390)    8: 0.899352 (  247456)    9: 0.890857 (  142294)
   10: 0.889958 (  542749)
			

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

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.931653 (  554732)    2: 0.929803 (   66019)    3: 0.897888 (   74673)
    4: 0.890307 (  322272)    5: 0.874799 (   81672)    6: 0.873234 (   29505)
    7: 0.873180 (  180069)    8: 0.872424 (   60986)    9: 0.872393 ( 3017043)
   10: 0.871725 ( 4560341)
			

Comments:

The top structure using molecular formula and proton information is the correct one.


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