2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-
N-[5-chloro-2-hydroxy-4-(2,2,3,3,3-
pentafluoropropanoylamino)phenyl]-
butanamide

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C29H36ClF5N2O4
Molecular Weight: 607.052
InChI= 1/C29H36ClF5N2O4/c1-8-22(41-23-12-11-16(26(4,5)9-2)13-17(23)27(6,7)10-3)24(39)36-
20-14-18(30)19(15-21(20)38)37-25(40)28(31,32)29(33,34)35/h11-15,22,38H,8-10H2,1-
7H3,(H,36,39)(H,37,40)/f/h36-37H
IUPAC Name:  2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-N-[5-chloro-2-hydroxy-4-(2,2,3,3,3-
pentafluoropropanoylamino)phenyl]-butanamide
CAS Number: 122735-41-5
PubChem: 609727
Spectrometer: 400 MHz
Solvent: CDCl3
Sample Concentration: 30 mg
Provided by:  National Institute of Advanced Industrial Science and Technology (AIST)


 

1D Proton Resonances From Web Site:


$> cat proton.ll
8.540   1
8.480   1
8.240   1
8.026   2
7.237   1
7.060   1
6.649   1
4.689   1
2.110   2
1.979   1
1.865   1
1.582   2
1.461   3
1.418   3
1.237   6
1.132   3
0.682   3
0.643   3
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
171.69
155.97
155.46
154.95
153.15
146.12
142.33
135.22
128.31
126.61
124.50
124.30
120.99
114.57
111.31
109.56
79.71
38.68
37.46
37.00
33.74
28.48
28.44
28.36
28.10
26.66
9.71
9.54
9.10
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 1 FindIt Molecular Structure Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 1 structure is consistent with the molecular formula.)

FindIt Structures

 Best 1 structure (structure ID shown in parentheses):
    1: 0.987257 (  609727)
			

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: 0.918908 (  609727)    2: 0.904492 (  635996)    3: 0.904283 (  571108)
    4: 0.896131 ( 3023254)    5: 0.893208 ( 3920522)    6: 0.892070 ( 3022350)
    7: 0.889649 ( 3570729)    8: 0.889146 ( 5124995)    9: 0.885575 ( 4492696)
   10: 0.885575 ( 5210966)
			

Comments:

The correct structure obtains place one.


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