2-(1-Methyl-3-oxo-butyl)-1-oxo-1,2,3,4-
tetrahydro-phenanthrene-2-carboxylic acid
methyl ester

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C21H22O4
Molecular Weight: 338.397
InChI= 1/C20H26O3/c1-5-19(15-7-11-17(22-3)12-8-15)20(21,6-2)16-9-13-18(23-4)14-10-
16/h7-14,19,21H,5-6H2,1-4H3
IUPAC Name:  2-(1-Methyl-3-oxo-butyl)-1-oxo-1,2,3,4-tetrahydro-phenanthrene-2-
carboxylic acid methyl ester
PubChem: 5323713
NMRShiftDB: 75024
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 26.9 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Spring 2003.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384166024.096-1224.6551 m
carbon3276819220833.334-2111.66714 m 38 s
DEPT-1353276819220833.334-2111.66711 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: 0.974342 ( 5323713)    2: 0.959922 (  179806)    3: 0.944560 (  124314)
    4: 0.943196 ( 8910527)    5: 0.943137 (  442707)    6: 0.943007 (  156589)
    7: 0.942175 ( 5321765)    8: 0.940379 (  179805)    9: 0.939336 ( 3573014)
   10: 0.939336 ( 4136548)
			

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: 0.913075 ( 5323713)    2: 0.869747 ( 4500851)    3: 0.866466 ( 4500845)
    4: 0.859055 ( 6520358)    5: 0.857983 ( 5979939)    6: 0.856431 ( 7523654)
    7: 0.854195 ( 6202326)    8: 0.853653 ( 4500656)    9: 0.853299 ( 1762517)
   10: 0.852763 ( 4499438)
			

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: 0.936863 ( 5323713)    2: 0.912283 ( 8084535)    3: 0.910025 (  753269)
    4: 0.907645 ( 3406660)    5: 0.907500 ( 4644126)    6: 0.907188 ( 6031407)
    7: 0.906988 ( 4416834)    8: 0.906856 ( 4113197)    9: 0.906206 ( 2430737)
   10: 0.905927 ( 9069064)
			

Comments:

The two spikes at 235.43 and 119.45 ppm in the carbon spectrum are unexpected. Fortunately, neither is detected as a valid carbon resonance. The DEPT-135 spectrum has a similar spike at -25.86 ppm. It is close to the spectral edge and was excluded by setting the FqTo value.


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