2-(2-Oxo-propyl)-3,4-dihydro-2H-
naphthalen-1-one

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C13H14O2
Molecular Weight: 202.249
InChI= 1/C13H14O2/c1-9(14)8-11-7-6-10-4-2-3-5-12(10)13(11)15/h2-5,11H,6-8H2,1H3
IUPAC Name:  2-(2-Oxo-propyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem: 5323698
NMRShiftDB: 75009
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 30.8 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Spring 2003.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384646024.096-1222.1663 m 58 s
carbon3276819220833.334-2111.64914 m 38 s
DEPT-1353276819220833.334-2111.64911 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: 0.959564 ( 5323698)    2: 0.945455 (  576492)    3: 0.945220 (  575723)
    4: 0.941383 (  349652)    5: 0.937631 (  582307)    6: 0.931886 ( 6946320)
    7: 0.926388 ( 7037635)    8: 0.922525 (  262932)    9: 0.919148 ( 1900911)
   10: 0.917524 ( 5323600)
			

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: 0.953879 ( 5323698)    2: 0.892758 (  322212)    3: 0.882498 (  280556)
    4: 0.880712 (  622024)    5: 0.874333 ( 4528692)    6: 0.873456 (  569817)
    7: 0.872407 ( 4872575)    8: 0.870865 (  712460)    9: 0.869958 (  273891)
   10: 0.865635 (  219227)
			

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: 0.952435 ( 5323698)    2: 0.923726 ( 7070334)    3: 0.922428 ( 4338184)
    4: 0.921989 ( 1853172)    5: 0.921969 ( 8609125)    6: 0.921320 (  385973)
    7: 0.920347 (   41070)    8: 0.920218 (  618787)    9: 0.919629 ( 4419951)
   10: 0.918022 ( 2813193)
			

Comments:

The correct structure obtains the top placement in all the three evaluated conditions.


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