Dimethyl 3,4-bis(4-methoxyphenyl)
hexanedioate

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C22H26O6
Molecular Weight: 386.438
InChI= 1/C22H26O6/c1-25-17-9-5-15(6-10-17)19(13-21(23)27-3)20(14-22(24)28-4)16-
7-11-18(26-2)12-8-16/h5-12,19-20H,13-14H2,1-4H3
IUPAC Name:  Dimethyl 3,4-bis(4-methoxyphenyl)hexanedioate
PubChem: 291964
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 50.4 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1223.9061 m 59 s
carbon3276819220833.334-2113.17914 m 38 s
DEPT-1353276819220833.334-2113.17911 m 26 s


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


 

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: 0.971831 (  291964)    2: 0.951725 (   73117)    3: 0.945045 (    1286)
    4: 0.944972 ( 5317592)    5: 0.944368 (  396063)    6: 0.943815 (  384874)
    7: 0.943534 ( 5318568)    8: 0.942014 (  345326)    9: 0.938217 ( 5326326)
   10: 0.933171 (  323116)
			

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

The correct structure is at position 8.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.930914 ( 2933838)    2: 0.923510 ( 2172459)    3: 0.922603 (  436440)
    4: 0.919289 ( 3720346)    5: 0.915513 ( 6422483)    6: 0.913072 (  301944)
    7: 0.910525 ( 4341078)    8: 0.910382 (  291964)    9: 0.907052 ( 1550186)
   10: 0.901331 ( 4786830)
			

DEPT-135 Spectrum:

DEPT-135 Spectrum

Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (DEPT-135) Resonances:

The correct structure is at position 5.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.942081 (   59773)    2: 0.939639 (  684578)    3: 0.938974 (  151580)
    4: 0.935384 ( 5101816)    5: 0.935186 (  291964)    6: 0.933107 ( 4225267)
    7: 0.933000 (   16052)    8: 0.930613 ( 5051863)    9: 0.930357 (  148606)
   10: 0.926788 (  428568)
			

Comments:

The shift prediction of one unprotonated carbon is over 10 ppm off. So the DEPT-135 analysis results perform better than the carbon ones. Due to the symmetry of this molecule, it is not identified at FindIt spot one without using its molecular formula.


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