4-(4'-Methoxybenzyloxy)-1,6-heptadiene
NMRanalyst Sample Application
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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


 

1D Proton Resonances From Web Site:


$> 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
			
 

1D Carbon Resonances From Web Site:


$> 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:

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: 0.989839 ( 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.

FindIt Structures

 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.


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