(7-Methoxy-2-methyl-1-oxo-1,2,3,4-
tetrahydrophenanthren-2-yl)acetic acid

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C18H18O4
Molecular Weight: 298.333
InChI= 1/C18H18O4/c1-18(10-16(19)20)8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)
17(18)21/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)/f/h19H
IUPAC Name:  (7-Methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydrophenanthren-2-yl)acetic acid
PubChem: 5323702
NMRShiftDB: 75013
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 24.2 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Spring 2003.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384166024.096-1226.3651 m
carbon3276819220833.334-2111.68514 m 38 s
DEPT-1353276819220833.334-2111.68511 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: 0.973499 (  287656)    2: 0.971800 (  287658)    3: 0.969784 ( 5323702)
    4: 0.959871 (  331646)    5: 0.948299 (  348706)    6: 0.947812 (  242689)
    7: 0.946504 ( 4139276)    8: 0.945861 ( 6452488)    9: 0.945177 ( 8969915)
   10: 0.945049 ( 3564154)
			

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: 0.916057 ( 5323702)    2: 0.895883 (  287656)    3: 0.892859 (  287658)
    4: 0.891206 ( 4784937)    5: 0.889671 (  247414)    6: 0.881507 ( 4432499)
    7: 0.879278 ( 7175070)    8: 0.875010 ( 5901210)    9: 0.873788 ( 5299109)
   10: 0.873561 ( 8451434)
			

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: 0.930856 ( 5323702)    2: 0.923582 ( 3045237)    3: 0.922670 (  287627)
    4: 0.917257 ( 4874586)    5: 0.917044 ( 8442039)    6: 0.916664 ( 1428410)
    7: 0.916601 ( 8463273)    8: 0.913896 ( 4244706)    9: 0.913842 ( 9397197)
   10: 0.912429 (  662501)
			

Comments:

FindIt identifies the correct structure for proton and carbon or for proton and DEPT information.


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