7-Methoxy-2-methyl-3,4,4a,9,10,10a-
hexahydrophenanthren-1(2H)-one

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C16H20O2
Molecular Weight: 244.329
InChI= 1/C16H20O2/c1-10-3-6-14-13-8-5-12(18-2)9-11(13)4-7-15(14)16(10)17/h5,8-
10,14-15H,3-4,6-7H2,1-2H3
IUPAC Name:  7-Methoxy-2-methyl-3,4,4a,9,10,10a-hexahydrophenanthren-1(2H)-one
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 52.4 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1226.3351 m 59 s
carbon3276819220833.334-2115.51014 m 38 s
DEPT-1353276819220833.334-2115.51011 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 4.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.970603 ( 4675515)    2: 0.969021 (11253582)    3: 0.968431 ( 4214916)
    4: 0.967084 (      U5)    5: 0.955806 (  615266)    6: 0.955390 (11776594)
    7: 0.955355 (10198738)    8: 0.953771 (10131065)    9: 0.952098 (  155022)
   10: 0.951476 (10847896)
			

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: 0.897459 (      U5)    2: 0.890091 (11253582)    3: 0.884862 (11076561)
    4: 0.884232 (10049074)    5: 0.883716 (11212284)    6: 0.883371 (  609378)
    7: 0.882719 (  193437)    8: 0.882191 ( 7478410)    9: 0.879662 ( 4675515)
   10: 0.876219 ( 4248026)
			

DEPT-135 Spectrum:

DEPT-135 Spectrum

Top 10 FindIt Molecular Structures Consistent With Molecular Formula, Proton Resonances, 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: 0.893243 (      U5)    2: 0.856075 (  296950)    3: 0.840251 (11172607)
    4: 0.813873 (10933731)    5: 0.801449 ( 6454410)    6: 0.792035 (11348934)
    7: 0.791525 (  782184)    8: 0.788886 (11253582)    9: 0.785959 (10060390)
   10: 0.784666 ( 4675515)
			

Comments:

FindIt identifies the correct structure using proton and carbon results at the top position.


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