DDT
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C14H9Cl5
Molecular Weight: 354.486
InChI= 1/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
IUPAC Name:  1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethane
CAS Number: 50-29-3
PubChem: 3036
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
7.53    4
7.34    4
5.05    1
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
136.21
134.26
131.31
128.65
100.81
69.64
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 6 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 6 structures are consistent with the molecular formula.)

FindIt Structures

 Best 6 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.992809 (    3036)    2: 0.991277 (   13089)    3: 0.990810 (   20328)
    4: 0.989724 (  154395)    5: 0.988665 (   36323)    6: 0.981762 (  345918)
			

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: 0.974773 (    3036)    2: 0.952378 (  382498)    3: 0.941076 (   19874)
    4: 0.939643 ( 3069748)    5: 0.933260 (   18085)    6: 0.930684 (   18130)
    7: 0.916857 ( 2063295)    8: 0.914435 ( 4395554)    9: 0.913362 (  178791)
   10: 0.912626 (  555206)
			

Comments:

DDT was formerly widely used as an insecticide.

FindIt identifies the correct structure at the top place.


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