2-Phenyl-1,3-dioxep-5-ene
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C11H12O2
Molecular Weight: 176.212
InChI= 1/C11H12O2/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-7,11H,8-9H2
IUPAC Name:  2-Phenyl-1,3-dioxep-5-ene
CAS Number: 2568-24-3
PubChem: 260944
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #6


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.5658  0.5
7.5618  0.5
7.5450  0.5
7.5434  0.5

7.4163  .27
7.4116  .27
7.4071  .27
7.3947  .27
7.3908  .27
7.3798  .27
7.3763  .27
7.3684  .27
7.3643  .27
7.3605  .27
7.3471  .27

5.8755  1

5.7871  .5
5.7826  1
5.7782  .5

4.4331  .4
4.4292  .4
4.3942  .4
4.3886  .4
4.3810  .4
4.3109  .4
4.3055  .4
4.2706  .4
4.2674  .4
4.2615  .4
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
138.7627
129.8377
128.3127
128.0847
126.3247
102.0357
64.4646
			
 

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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.989672 (11367305)    2: 0.986591 (  260944)    3: 0.983625 (10058043)
    4: 0.981301 (10631104)    5: 0.979150 (10241313)    6: 0.978954 (10821160)
    7: 0.978205 (10954051)    8: 0.978137 (10702420)    9: 0.977354 (11206087)
   10: 0.976280 (11030344)
			

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: 0.962165 (  260944)    2: 0.939589 (  582012)    3: 0.924505 (   74362)
    4: 0.911305 (  420670)    5: 0.908188 ( 5715446)    6: 0.895600 (  111059)
    7: 0.892942 ( 4142227)    8: 0.892561 (   70293)    9: 0.892353 (   52839)
   10: 0.891539 ( 4046625)
			

Comments:

The top structure for using the proton and carbon results is the correct one.


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