Methyl hept-2-ynoate
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C8H12O2
Molecular Weight: 140.180
InChI= 1/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-5H2,1-2H3
IUPAC Name:  Methyl hept-2-ynoate
CAS Number: 18937-78-5
PubChem: 87859
NMRShiftDB: 30001570
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (1) Problem #2


 

1D Proton Resonances From Web Site:


$> cat proton.ll
3.6978  3

2.3031  .67
2.2855  .67
2.2677  .67

1.5485  .22
1.5318  .22
1.5245  .22
1.5144  .22
1.5123  .22
1.5067  .22
1.4935  .22
1.4890  .22
1.4758  .22

1.4280  .4
1.4154  .4
1.4100  .4
1.3970  .4
1.3913  .4
1.3786  .4
1.3714  .4
1.3603  .4
1.3537  .4
1.3362  .4

0.8869  .75
0.8794  1.5
0.8687  .75
0.8505  .01
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
154.0881
89.6483
72.7053
52.3279
29.3895
21.7583
18.1607
13.2827
			
 

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: 0.964244 (   87859)    2: 0.959806 (10441782)    3: 0.955442 (11182653)
    4: 0.953925 (10773062)    5: 0.950920 (11147766)    6: 0.946223 (  574370)
    7: 0.945942 (  544708)    8: 0.945857 (10820607)    9: 0.945113 (10534740)
   10: 0.943666 (10844458)
			

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: 0.961996 (   87859)    2: 0.950018 (    8092)    3: 0.928087 (11631498)
    4: 0.907344 ( 5096260)    5: 0.903572 (    8137)    6: 0.902520 (10822079)
    7: 0.896136 (11424578)    8: 0.895628 (10851230)    9: 0.894602 (10659971)
   10: 0.889827 (   85647)
			

Comments:

FindIt identifies the correct structure at the top place.


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