3,4-Diphenylhexanedioic acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C18H18O4
Molecular Weight: 298.333
InChI= 1/C18H18O4/c19-17(20)11-15(13-7-3-1-4-8-13)16(12-18(21)22)14-9-5-2-6-10-14/h1-10,15-
16H,11-12H2,(H,19,20)(H,21,22)/f/h19,21H
IUPAC Name:  3,4-Diphenylhexanedioic acid
PubChem: 291963
Spectrometer: Bruker 300 MHz
Solvent: CDCl3 with drops of MeOD
Sample Concentration: 50.3 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1190.3201 m 59 s
carbon3276819220833.334-2119.01714 m 38 s
DEPT-1353276819220833.334-2119.01711 m 26 s


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent, MeOD, TMS 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: 0.954923 (  291963)    2: 0.954052 (  562420)    3: 0.953738 ( 4064341)
    4: 0.953173 (  348993)    5: 0.950144 ( 9796282)    6: 0.949897 ( 9817729)
    7: 0.947975 (  246625)    8: 0.947917 (  380850)    9: 0.947666 (  223604)
   10: 0.947386 (11680952)
			

Top 10 FindIt Molecular Structures Consistent With Molecular Formula, and 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: 0.914623 ( 4064341)    2: 0.891987 (  291963)    3: 0.884749 (  246625)
    4: 0.878556 (  245609)    5: 0.850136 (  578484)    6: 0.829290 ( 6421929)
    7: 0.823266 (    7653)    8: 0.805740 (  526553)    9: 0.805410 (  590963)
   10: 0.801254 (  348993)
			

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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.916351 ( 4064341)    2: 0.899358 (  291963)    3: 0.894036 (  246625)
    4: 0.875104 (  245609)    5: 0.867923 (  348993)    6: 0.837746 (  223604)
    7: 0.832291 (  578484)    8: 0.828555 (  228891)    9: 0.827391 ( 6421929)
   10: 0.822818 (  590963)
			

Comments:

The correct structure obtains for molecular formula and proton results the top FindIt placement.


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