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

$> 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
			

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

Automated VerifyIt Proton Assignments:

Automated VerifyIt Carbon Assignments:

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

The correct structure is at position 2.

 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.

 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.