3,3a,4,5-Tetrahydro-2H-
cyclopenta[a]naphthalen-2-one

NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C13H12O
Molecular Weight: 184.234
InChI= 1/C13H12O/c14-11-7-10-6-5-9-3-1-2-4-12(9)13(10)8-11/h1-4,8,10H,5-7H2
IUPAC Name:  3,3a,4,5-Tetrahydro-2H-cyclopenta[a]naphthalen-2-one
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 51.6 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1222.0171 m 59 s
carbon3276819220833.334-2114.44314 m 38 s
DEPT-1353276819220833.334-2114.44311 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: 0.976480 (     U22)    2: 0.937530 ( 4683023)    3: 0.937032 ( 9902807)
    4: 0.933586 (  268916)    5: 0.932207 (  598227)    6: 0.924945 (  555287)
    7: 0.921827 (  144013)    8: 0.916327 (  143793)    9: 0.908431 (  297196)
   10: 0.907593 (   12461)
			

Top 15 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 15.

FindIt Structures

 Best 15 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.889449 (  130854)    2: 0.886555 (    1499)    3: 0.885009 (  917203)
    4: 0.882260 ( 6612222)    5: 0.880189 ( 5124942)    6: 0.878699 ( 7915783)
    7: 0.877278 (    1314)    8: 0.875260 ( 1265872)    9: 0.875129 ( 5705057)
   10: 0.873197 ( 2750078)   11: 0.872439 ( 1438199)   12: 0.872134 (  811534)
   13: 0.871170 ( 2322376)   14: 0.870826 ( 6946028)   15: 0.869119 (     U22)
			

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: 0.908322 (     U22)    2: 0.803125 (  300342)    3: 0.723739 ( 4683023)
    4: 0.720534 (  144013)    5: 0.706732 (  143793)    6: 0.696659 (  555287)
    7: 0.679109 ( 9902807)    8: 0.656074 (   12461)    9: 0.587161 (  588430)
   10: 0.568075 (  603554)
			

Comments:

In two out of three cases, the top FindIt structure is the correct one.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map