Haloperidol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C21H23ClFNO2
Molecular Weight: 375.864
InChI= 1/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-
19(23)10-4-16/h3-10,26H,1-2,11-15H2
IUPAC Name:  4-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone
CAS Number: 52-86-8
PubChem: 3559
Spectrometer: 400 MHz
Solvent: DMSO-d6
Sample Concentration: 40 mg
Provided by:  National Institute of Advanced Industrial Science and Technology (AIST)


 

1D Proton Resonances From Web Site:


$> cat proton.ll
8.085   2
7.370   2
7.360   2
7.340   2
4.850   1
2.982   2
2.582   2
2.360   2
2.340   2
1.851   2
1.674   2
1.476   2
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
198.07
167.15
162.15
149.01
133.82
133.76
130.75
130.56
127.48
126.56
115.59
115.17
69.36
57.11
48.73
37.63
35.52
21.88
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

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: 0.987671 (    3559)    2: 0.882663 ( 4208220)
			

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

The correct structure is at position 8.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.929185 (  379989)    2: 0.906171 (    5567)    3: 0.905591 ( 8936001)
    4: 0.904022 ( 7780354)    5: 0.902822 (  100146)    6: 0.902442 ( 1425977)
    7: 0.901938 ( 9517631)    8: 0.899494 (    3559)    9: 0.899023 ( 7104127)
   10: 0.898478 ( 8202062)
			

Comments:

Haloperidol is a phenyl-piperidinyl-butyrophenone used primarily to treat schizophrenia and other psychoses.

Undecoupled fluorine couplings cause an increase in the number of observed carbon resonances. PubChem specifies drug structures plus many similar compounds. The obtained FindIt placements are not ideal, but the correct structure is contained in the top ten FindIt places.


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