12a-Methyl-12,12a-dihydro-11H-
chrysen-3-one

NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C19H16O
Molecular Weight: 260.335
InChI= 1/C19H16O/c1-19-10-8-14(20)12-18(19)17-7-6-13-4-2-3-5-15(13)16(17)9-11-19/h2-
8,10,12H,9,11H2,1H3
IUPAC Name:  12a-Methyl-12,12a-dihydro-11H-chrysen-3-one
Spectrometer: Varian INOVA 600 MHz
Solvent: CDCl3
Sample Concentration: 31.4 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Spring 2003.

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
PROTON33705168426.375-1216.8041 m 22 s
CARBON368662446082.949-6568.7031 m 21 s
Edited gHSQC204825738.881-441.05740029027.5761178.2881 h 46 m


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: 0.959256 (      U2)    2: 0.954572 (11391321)    3: 0.948322 (  176782)
    4: 0.947061 (10467797)    5: 0.946413 ( 4604565)    6: 0.945360 ( 6442171)
    7: 0.940700 (10083963)    8: 0.936312 (11470968)    9: 0.928078 (11219161)
   10: 0.926330 (11821351)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.903967 ( 5580275)    2: 0.901309 (      U2)    3: 0.895895 ( 2055309)
    4: 0.894860 ( 1794514)    5: 0.894175 ( 5151646)    6: 0.893756 ( 9468626)
    7: 0.893702 ( 5168511)    8: 0.893493 ( 9278297)    9: 0.891475 ( 9468594)
   10: 0.890733 ( 4446606)
			

2D Multiplicity-Edited HSQC Spectrum:

2D Multiplicity-Edited HSQC Spectrum

Determined HSQC Correlations:

Determined HSQC Correlations

Top 10 FindIt Molecular Structures Consistent With Molecular Formula, Proton Resonances, and Protonated Carbon (HSQC) Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.875353 (      U2)    2: 0.813177 (11391321)    3: 0.783194 (11219161)
    4: 0.775210 (10467797)    5: 0.772430 (10083963)    6: 0.764103 (  349228)
    7: 0.753065 (  148443)    8: 0.753018 (10858218)    9: 0.747541 (   33785)
   10: 0.743369 ( 6451487)
			

Comments:

The acquisition of the 1D carbon spectrum was aborted in less than two minutes, as all carbons were detected. The edited gHSQC acquisition took over an hour and T1 spectral ridges were observed. For over 30 mg of sample, the 1D carbon spectrum appears to be the better foundation for the verification of an expected structure.


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