(4-Oxo-1,2,3,4-tetrahydrophenanthren-3-yl)
acetic acid

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C16H14O3
Molecular Weight: 254.281
InChI= 1/C16H14O3/c17-14(18)9-12-8-7-11-6-5-10-3-1-2-4-13(10)15(11)16(12)19/h1-6,12H,7-
9H2,(H,17,18)/f/h17H
IUPAC Name:  (4-Oxo-1,2,3,4-tetrahydrophenanthren-3-yl)acetic acid
PubChem: 5323699
NMRShiftDB: 75010
Spectrometer: Bruker 300 MHz
Solvent: CDCl3 with two drops of MeOD
Sample Concentration: 43.8 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Spring 2003.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384166024.096-1195.2981 m
carbon3276819220833.334-2119.71214 m 38 s
DEPT-1353276819220833.334-2119.71211 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: 0.963920 ( 5323699)    2: 0.943465 ( 2676757)    3: 0.942742 ( 2676896)
    4: 0.932099 (  236042)    5: 0.926982 (  614063)    6: 0.926569 ( 5831106)
    7: 0.925093 (  263056)    8: 0.922501 ( 5355381)    9: 0.922494 (  244776)
   10: 0.917437 (  725817)
			

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: 0.893579 ( 5323699)    2: 0.885742 ( 2408729)    3: 0.884423 (  899086)
    4: 0.883206 ( 4272245)    5: 0.882819 (  236042)    6: 0.881015 ( 2146033)
    7: 0.874867 (    4150)    8: 0.873847 ( 2390895)    9: 0.873613 ( 6263007)
   10: 0.873483 ( 1333130)
			

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: 0.952501 ( 5323699)    2: 0.948086 ( 4472717)    3: 0.940605 (  150497)
    4: 0.939426 ( 7313592)    5: 0.935060 ( 6412962)    6: 0.935060 ( 7313593)
    7: 0.928438 ( 5089637)    8: 0.928226 ( 3839016)    9: 0.927221 (  150490)
   10: 0.926835 ( 6201463)
			

Comments:

FindIt identifies the correct structure for all the conditions at place one.


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