3-(3-Indolyl)propionic acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C11H11NO2
Molecular Weight: 189.211
InChI= 1/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/f/h13H
IUPAC Name:  3-(3-Indolyl)propionic acid
CAS Number: 830-96-6
PubChem: 3744
NMRShiftDB: 75417
Spectrometer: 500 MHz
Solvent: DMSO-d6
Provided by:  E. Pretsch et al., Computer-Aided Structure Elucidation, WILEY-VCH 2002.


 

1D Proton Resonances From Book:


$> cat proton.ll
12.09   0.77
10.78   1.03
7.52    0.99
7.34    0.99
7.09    1.98
6.98    1.00
2.94    2.03
2.60    2.01
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
174.35
136.32
127.03
122.28
121.02
118.31
118.29
113.50
111.42
34.69
20.39
			
 

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: 0.984445 (    3744)    2: 0.968183 (  594523)    3: 0.959628 (  137319)
    4: 0.957215 (  229760)    5: 0.957096 ( 5830268)    6: 0.954938 (  340577)
    7: 0.953519 (   30661)    8: 0.949865 ( 4486062)    9: 0.940540 (  646528)
   10: 0.936285 (  566455)
			

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: 0.971836 (    3744)    2: 0.950746 ( 6712016)    3: 0.947907 (  351791)
    4: 0.944153 (  230580)    5: 0.923612 (    1809)    6: 0.921027 ( 3644828)
    7: 0.914912 (  185780)    8: 0.904984 ( 1590856)    9: 0.904511 (  762789)
   10: 0.903847 (  687975)
			

Comments:

The correct structure is identified at place one.


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