Sample Description:

Molecular Formula: C15H20O2 Molecular Weight: 232.318 InChI= 1/C15H20O2/c1-4-6-15(7-5-2)17-12-13-8-10-14(16-3)11-9-13/h4-5,8-11,15H,1-2,6-7,12H2,3H3 IUPAC Name:  4-(4'-Methoxybenzyloxy)-1,6-heptadiene PubChem: 5326120 NMRShiftDB: 20073044 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Advanced Problem #7

$> cat proton.ll
7.2844  0.4
7.2793  0.4
7.2679  0.4
7.2626  0.4
7.2694  0.4

6.8859  .67
6.8807  .67
6.8694  .67

5.8642  .22
5.8858  .22
5.8779  .22
5.8604  .22
5.8429  .22
5.8352  .22
5.8254  .22
5.8175  .22
5.7998  .22

5.1219  .24
5.1182  .24
5.1170  .24
5.1130  .24
5.1094  .24
5.0870  .24
5.0844  .24
5.0817  .24
5.0791  .24
5.0757  .24
5.0702  .24
5.0666  .24
5.0615  .24
5.0589  .24
5.0562  .24
5.0536  .24
5.0510  .24

4.4902  2

3.8036  3

3.5122  .33
3.4975  .33
3.4827  .33

2.3380  .57
2.3361  .57
2.3331  .57
2.3212  .57
2.3184  .57
2.3064  .57
2.3036  .57
			

$> cat carbon.ll
159.076
134.889
130.836
129.221
116.971
113.702
77.7393
70.5958
55.2458
38.0837
			

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 1.

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.989839 ( 5326120)    2: 0.964919 ( 5314553)    3: 0.962089 ( 5314557)
    4: 0.931138 (  586293)    5: 0.927837 ( 5368105)    6: 0.922440 ( 6429090)
    7: 0.919498 ( 5369436)    8: 0.918428 ( 3053224)    9: 0.913475 ( 5365573)
   10: 0.912196 (  101645)
			

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: 0.968465 ( 5326120)    2: 0.914489 ( 7809615)    3: 0.900361 ( 7997104)
    4: 0.899809 ( 2793879)    5: 0.899038 (  312372)    6: 0.892778 ( 6938442)
    7: 0.892511 ( 7097546)    8: 0.892280 (   31661)    9: 0.889684 (  412759)
   10: 0.887861 ( 8260961)
			

Comments:

The top FindIt structure is the correct one.