3-Methoxy-13-methyl-11,12,13,14,15,17-
hexahydro-cyclopenta[a]phenanthren-
16-one

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C19H20O2
Molecular Weight: 280.361
InChI= 1/C19H20O2/c1-19-8-7-16-15-6-4-14(21-2)9-12(15)3-5-17(16)18(19)10-
13(20)11-19/h3-6,9,18H,7-8,10-11H2,1-2H3
IUPAC Name:  3-Methoxy-13-methyl-11,12,13,14,15,17-hexahydro-cyclopenta[a]
phenanthren-16-one
PubChem: 5323703
NMRShiftDB: 75014
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 20.9 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Spring 2003.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384646024.096-1227.8343 m 58 s
carbon3276819220833.334-2110.50714 m 38 s
DEPT-1353276819220833.334-2110.50711 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 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.974729 (  624496)    2: 0.974334 (  233253)    3: 0.971092 ( 5323703)
    4: 0.952948 (  247733)    5: 0.947151 (  349029)    6: 0.943569 ( 2748242)
    7: 0.943469 (  382696)    8: 0.939357 ( 3565816)    9: 0.938347 (  266050)
   10: 0.937782 ( 3893939)
			

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: 0.933676 ( 5323703)    2: 0.896581 (  233253)    3: 0.869686 ( 3082798)
    4: 0.864266 ( 3823004)    5: 0.862581 ( 3082799)    6: 0.861141 (  577072)
    7: 0.860286 (  136952)    8: 0.858922 ( 2836393)    9: 0.858831 (  135230)
   10: 0.856911 ( 7390345)
			

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: 0.927182 ( 5323703)    2: 0.926939 (   52626)    3: 0.926739 (  464516)
    4: 0.920612 ( 4854168)    5: 0.913882 ( 8975234)    6: 0.912652 ( 5183777)
    7: 0.911659 ( 9208827)    8: 0.911094 ( 3928500)    9: 0.910742 ( 2005101)
   10: 0.909902 ( 4897584)
			

Comments:

When using carbon information, FindIt identifies the correct structure as the top structure.


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