Chlorfluazuron
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C20H9Cl3F5N3O3
Molecular Weight: 540.655
InChI= 1/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)
16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)/f/h30-31H
IUPAC Name:  N-[[3,5-dichloro-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]carbamoyl]-
2,6-difluoro-benzamide
CAS Number: 71422-67-8
PubChem: 91708
Spectrometer: 400 MHz
Solvent: CDCl3
Sample Concentration: Saturated
Provided by:  National Institute of Advanced Industrial Science and Technology (AIST)


 

1D Proton Resonances From Web Site:


$> cat proton.ll
10.700  1
9.900   1
8.241   1
8.035   1
7.582   2
7.518   1
7.066   2
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
162.57
161.32
161.26
158.77
158.72
159.37
159.36
151.04
142.61
142.57
142.53
142.49
142.08
136.83
136.79
136.76
136.73
135.63
134.24
134.13
134.03
129.39
129.39
126.83
124.12
123.91
123.57
123.23
122.90
121.42
120.21
118.86
118.71
112.62
112.59
112.58
112.42
112.40
112.37
112.14
111.96
111.78
			

Top 2 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 2 structures are consistent with the molecular formula.)

FindIt Structures

 Best 2 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.986518 (   91708)    2: 0.969341 (  158967)
			

Top 30 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 29.

FindIt Structures

 Best 30 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.940213 ( 1500253)    2: 0.936625 ( 8001748)    3: 0.935325 ( 8842677)
    4: 0.934222 ( 1717758)    5: 0.933384 ( 2097043)    6: 0.932631 ( 3429982)
    7: 0.932385 ( 8868323)    8: 0.931879 ( 9535755)    9: 0.931506 ( 9072938)
   10: 0.929789 ( 4778723)   11: 0.929721 ( 3686247)   12: 0.929043 ( 8867048)
   13: 0.928913 ( 1485964)   14: 0.928823 ( 1880051)   15: 0.928740 ( 8483090)
   16: 0.928709 ( 3329098)   17: 0.928471 ( 8842676)   18: 0.928461 ( 1882016)
   19: 0.928319 ( 8191535)   20: 0.927120 ( 7938825)   21: 0.927069 ( 2721300)
   22: 0.926533 (  310975)   23: 0.926528 ( 5945267)   24: 0.926521 ( 6086112)
   25: 0.926414 ( 5704015)   26: 0.926401 ( 1707463)   27: 0.925856 ( 3873194)
   28: 0.925845 ( 8823691)   29: 0.925827 (   91708)   30: 0.925826 ( 2542335)
			

Comments:

Chlorfluazuron is a chitin synthesis inhibitor.

Undecoupled molecular fluorine atoms remain challenging for FindIt. Their coupling causes an unknown increase in the number of observed resonances. Their coupling constants of up to 300 Hz correspond to several ppm for carbon. They increase the disagreement of observed with predicted carbon shifts.


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