2-(4-Hydroxy-phenyl)-1-(4-methoxy-
phenyl)-butan-1-one

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C17H18O3
Molecular Weight: 270.323
InChI= 1/C17H18O3/c1-3-16(12-4-8-14(18)9-5-12)17(19)13-6-10-15(20-2)11-7-13/h4-
11,16,18H,3H2,1-2H3
IUPAC Name:  2-(4-Hydroxy-phenyl)-1-(4-methoxy-phenyl)-butan-1-one
PubChem: 5323701
NMRShiftDB: 75012
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: ~35 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Spring 2003.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384646024.096-1226.6043 m 58 s
carbon3276819220833.334-2110.48514 m 38 s
DEPT-1353276819220833.334-2110.48511 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: 0.983570 ( 5323701)    2: 0.969889 ( 3084805)    3: 0.967686 ( 5314346)
    4: 0.966927 (  591001)    5: 0.966006 ( 5097379)    6: 0.963363 ( 1488842)
    7: 0.963334 ( 2791914)    8: 0.962558 ( 3496136)    9: 0.962350 ( 7745116)
   10: 0.960273 ( 3511783)
			

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: 0.938380 ( 5323701)    2: 0.903733 ( 2310660)    3: 0.891882 ( 8362822)
    4: 0.886483 (  914790)    5: 0.886227 (  233218)    6: 0.885742 (  134055)
    7: 0.883799 ( 8182501)    8: 0.883672 ( 3602626)    9: 0.882300 ( 2310666)
   10: 0.881493 ( 1097632)
			

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 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.967536 ( 5323701)    2: 0.951164 ( 8404415)    3: 0.944891 ( 7545493)
    4: 0.944515 ( 7181299)    5: 0.943421 ( 7802245)    6: 0.942915 (  457243)
    7: 0.941549 ( 5594791)    8: 0.937778 ( 8410247)    9: 0.937118 ( 8178515)
   10: 0.936851 ( 3780707)
			

Comments:

The 13 ppm spike in the carbon spectrum is unexpected. It is excluded as it obtains the weakest integral precision of detected carbon resonances. The correct structure obtains the top FindIt rating.


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