Caffeine
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H10N4O2
Molecular Weight: 194.191
InChI= 1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
IUPAC Name:  1,3,7-Trimethylpurine-2,6-dione
CAS Number: 58-08-2
PubChem: 2519
NMRShiftDB: 10016316
Solvent: CDCl3
Provided by:  National Institute of Advanced Industrial Science and Technology (AIST), SDBS# 1898


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.527   1
3.999   3
3.574   3
3.395   3
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
155.32
151.66
148.67
141.57
107.51
33.57
29.70
27.88
			
 

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: 0.999755 (    2519)    2: 0.986099 (  222251)    3: 0.983091 (  227484)
    4: 0.980909 (    1326)    5: 0.967261 ( 2826612)    6: 0.963875 (  822298)
    7: 0.963875 ( 1102891)    8: 0.959871 (   95030)    9: 0.956263 (  641080)
   10: 0.944330 ( 2336619)
			

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: 0.983879 (    2519)    2: 0.956829 (  184152)    3: 0.955402 (  325369)
    4: 0.948102 (   64129)    5: 0.927506 ( 3803784)    6: 0.923282 (  225169)
    7: 0.921689 (  227484)    8: 0.918023 ( 3834149)    9: 0.917318 (  325370)
   10: 0.915029 ( 3620337)
			

Comments:

The top FindIt structure is the correct one.


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