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

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C18H18O
Molecular Weight: 250.335
InChI= 1/C18H18O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-
7,16H,8-11H2,1H3
IUPAC Name:  13-Methyl-11,12,13,14,15,16-hexahydro-cyclopenta[a]phenanthren-17-one
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 50.7 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1233.8921 m 59 s
carbon3276819220833.334-2117.12314 m 38 s
DEPT-1353276819220833.334-2117.12311 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: 0.973358 (     U11)    2: 0.921089 (  236961)    3: 0.917254 ( 9028794)
    4: 0.915792 (  569003)    5: 0.915051 (  601715)    6: 0.914707 ( 4581098)
    7: 0.912464 ( 3506592)    8: 0.908983 (  228910)    9: 0.908535 (  186550)
   10: 0.906140 ( 3679886)
			

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: 0.935035 (     U11)    2: 0.917729 (  133728)    3: 0.873232 (  191070)
    4: 0.868875 ( 2214993)    5: 0.857720 (   22390)    6: 0.855060 ( 1388778)
    7: 0.850113 ( 7402728)    8: 0.849289 ( 3045389)    9: 0.846901 (  198184)
   10: 0.845695 (  606472)
			

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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.931271 ( 1167350)    2: 0.925888 (  744606)    3: 0.925750 ( 9527827)
    4: 0.925442 (10885457)    5: 0.925395 ( 9437407)    6: 0.925111 (  508246)
    7: 0.922646 ( 9273159)    8: 0.922353 ( 9092102)    9: 0.921504 ( 5003864)
   10: 0.921308 (  564656)
			

Comments:

The top FindIt structure is the correct one in two out of the three cases.


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