(S)-(+)-2-Amino-1-propanol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C3H9NO
Molecular Weight: 75.110
InChI= 1/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3
IUPAC Name:  (S)-(+)-2-Amino-1-propanol
CAS Number: 78-91-1
PubChem: 5126
NMRShiftDB: 10024068
Spectrometer: 500 MHz
Solvent: CDCl3
Provided by:  E. Pretsch et al., Computer-Aided Structure Elucidation, WILEY-VCH 2002.


 

1D Proton Resonances From Book:


$> cat proton.ll
3.48    1.00
3.20    0.98
2.97    1.02
2.62    2.99    0.08
1.01    1.51
1.00    1.50
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
67.90
48.20
19.60
			
 

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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.993620 (       4)    2: 0.988175 (    5126)    3: 0.968545 ( 2768918)
    4: 0.966781 ( 5256658)    5: 0.954706 (  298631)    6: 0.953587 ( 5247031)
    7: 0.950949 (    8016)    8: 0.934030 (    9086)    9: 0.931621 (    8018)
   10: 0.927158 ( 4557599)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.977863 (       4)    2: 0.959879 (  446260)    3: 0.926787 (    5126)
    4: 0.918922 (  440231)    5: 0.910530 ( 6992590)    6: 0.904029 ( 1519487)
    7: 0.903821 (   96199)    8: 0.895240 (   40758)    9: 0.894585 (   25374)
   10: 0.893355 ( 3560896)
			

Comments:

The broad 2.62 ppm proton integral is an overlap of both amine and the hydroxy group protons. NMRanalyst allows to specify its line width, so it is not misinterpreted as another methyl group.


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