Dimethyl (2E,4E)-3,4-bis(4-
methoxyphenyl)hexa-2,4-dienedioate

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C22H22O6
Molecular Weight: 382.406
InChI= 1/C22H22O6/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/h5-14H,1-4H3/b19-13+,20-14+
IUPAC Name:  Dimethyl (2E,4E)-3,4-bis(4-methoxyphenyl)hexa-2,4-dienedioate
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 51.7 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1226.8741 m 59 s
carbon3276819220833.334-2112.54814 m 38 s
DEPT-1353276819220833.334-2112.54811 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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.975705 (10596058)    2: 0.969732 (      U7)    3: 0.960004 (11617870)
    4: 0.959777 (10861871)    5: 0.958478 (15941759)    6: 0.957950 (  323539)
    7: 0.957848 (  227828)    8: 0.954508 ( 9095625)    9: 0.951388 (11783886)
   10: 0.951250 (10249311)
			

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

The correct structure is at position 6.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.943534 (  909538)    2: 0.943110 (10420604)    3: 0.933977 (10353566)
    4: 0.926668 (10999046)    5: 0.924290 ( 9860873)    6: 0.923449 (      U7)
    7: 0.922505 (11629975)    8: 0.922410 ( 4464574)    9: 0.922158 ( 2797121)
   10: 0.922158 ( 6298912)
			

DEPT-135 Spectrum:

DEPT-135 Spectrum

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

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.933919 (      U7)    2: 0.926690 (10596058)    3: 0.880294 (  227828)
    4: 0.831545 ( 7581580)    5: 0.826072 ( 9095625)    6: 0.823294 (10861871)
    7: 0.822762 (11617870)    8: 0.820968 (10249311)    9: 0.803824 ( 9800110)
   10: 0.802184 (11783886)
			

Comments:

Due to the molecular symmetry, the use of the molecular formula is very beneficial for the FindIt structure selection.


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