2-Methylpropane-1,3-diol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C4H10O2
Molecular Weight: 90.121
InChI= 1/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
IUPAC Name:  2-Methylpropane-1,3-diol
CAS Number: 2163-42-0
PubChem: 75103
NMRShiftDB: 20077719
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (1) Problem #14


 

1D Proton Resonances From Web Site:


$> cat proton.ll
4.3704  2

3.5026  .5
3.4896  .5
3.4757  .5
3.4627  .5
3.4578  .5
3.4400  .5
3.4308  .5
3.4131  .5

1.7948  .2
1.7780  .2
1.7648  .2
1.7478  .2
1.7345  .2

0.7785  1.5
0.7612  1.5
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
65.7693
37.1580
13.0967
			
 

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: 0.991464 (   75103)    2: 0.977803 (   11429)    3: 0.976599 (    7896)
    4: 0.973062 (    8076)    5: 0.970027 ( 3014524)    6: 0.968037 (   74116)
    7: 0.960131 ( 3032390)    8: 0.950084 (    7900)    9: 0.946785 (  123219)
   10: 0.944264 (     262)
			

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: 0.981932 (   75103)    2: 0.935932 ( 5257678)    3: 0.921751 (    6502)
    4: 0.891532 ( 6428837)    5: 0.890582 (  818215)    6: 0.889768 ( 5247166)
    7: 0.888190 ( 4381037)    8: 0.883347 (  641002)    9: 0.880722 (  518739)
   10: 0.876436 (  211075)
			

Comments:

The top structure is the correct one.


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