Methyl (2-methyl-1-oxo-1,2,3,4-
tetrahydrophenanthren-2-yl)acetate

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C18H18O3
Molecular Weight: 282.334
InChI= 1/C18H18O3/c1-18(11-16(19)21-2)10-9-14-13-6-4-3-5-12(13)7-8-15(14)17(18)20/h3-
8H,9-11H2,1-2H3
IUPAC Name:  Methyl (2-methyl-1-oxo-1,2,3,4-tetrahydrophenanthren-2-yl)acetate
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 28.3 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1225.8851 m 59 s
carbon3276819220833.334-2110.97214 m 38 s
DEPT-1353276819220833.334-2110.97211 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: 0.968835 (      U4)    2: 0.966258 (11437516)    3: 0.961191 (  247583)
    4: 0.952793 ( 6613444)    5: 0.945083 (10891314)    6: 0.944569 (  839307)
    7: 0.943145 (10802845)    8: 0.938742 ( 4266413)    9: 0.937750 (  182866)
   10: 0.931056 ( 9993912)
			

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: 0.926975 (      U4)    2: 0.902827 (10111567)    3: 0.895504 (10738813)
    4: 0.895438 (10547157)    5: 0.894154 (11509836)    6: 0.892503 ( 9415123)
    7: 0.890629 ( 4879572)    8: 0.890499 (   71968)    9: 0.887997 (  316971)
   10: 0.887470 ( 8712874)
			

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: 0.934549 (      U4)    2: 0.931037 (11221413)    3: 0.928212 (10210915)
    4: 0.928053 ( 8560739)    5: 0.926890 ( 9221013)    6: 0.926774 (10142977)
    7: 0.923757 ( 8375339)    8: 0.923519 (10010120)    9: 0.922514 ( 9195755)
   10: 0.922130 (10298303)
			

Comments:

FindIt identifies the correct structure as the top one.


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