1-(2-Fluoroethyl)piperidin-4-ol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H14FNO
Molecular Weight: 147.191
InChI= 1/C7H14FNO/c8-3-6-9-4-1-7(10)2-5-9/h7,10H,1-6H2/i8-1
IUPAC Name:  1-(2-Fluoroethyl)piperidin-4-ol
PubChem: 450035
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384326410.256-1206.7681 m 54 s
carbon (20)16384300925000.000-1374.26757 m 56 s


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (With Fluorine Coupling, Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum

 # C   SHIFT[ppm]+/-Err     INTEGRAL+/-Err  RELAXATION[s]+/-Err PHASE[rad]+/-Err
 -------------------------------------------------------------------------------
   1   82.8547  0.00013     7.320   0.2105    0.74606  0.053553   -1.287  0.0203
   2   81.1918  0.00013     7.651   0.2151    0.66166  0.043914   -1.286  0.0203
   3   67.5798  0.00363    15.796   0.8370    0.03210  0.002369   -1.308  0.0530
   4   58.1290  0.00015     7.756   0.2445    0.62605  0.044128   -1.235  0.0223
   5   57.9307  0.00016     8.134   0.2562    0.50850  0.031584   -1.235  0.0223
   6   51.3619  0.00065    36.544   0.6403    0.05940  0.001460   -1.253  0.0175
   7   34.3198  0.00015    36.185   0.4221    0.17401  0.002911   -1.239  0.0117
				

1D Carbon Spectrum (Fluorine Decoupled Numerically, Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum

 # C   SHIFT[ppm]+/-Err     INTEGRAL+/-Err  RELAXATION[s]+/-Err PHASE[rad]+/-Err
 -------------------------------------------------------------------------------
   1   82.0233  0.00007    14.666   0.2036    0.74968  0.026427   -1.273  0.0139
   2   67.5796  0.00363    15.829   0.8368    0.03204  0.002358   -1.312  0.0529
   3   58.0299  0.00009    15.774   0.2501    0.57332  0.019921   -1.228  0.0160
   4   51.3619  0.00065    36.539   0.6385    0.05941  0.001456   -1.253  0.0175
   5   34.3198  0.00015    36.180   0.4221    0.17403  0.002911   -1.239  0.0117
				
 

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: 0.971466 (  450035)
			

Top 1 FindIt Molecular Structure Consistent With Molecular Formula, and Proton and Carbon 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: 0.808737 (  450035)
			

Comments:

When a fluorine or phosphor atom is in the molecular formula, FindIt expects possible carbon resonance splittings. But FindIt does not determine which carbons might be splitted.

The carbon spectrum with fluorine couplings shows clearly resolved 167 Hz and 20 Hz splittings of the 82.02 ppm and 58.03 ppm carbons, respectively. These four original resonances are subtracted from the spectrum. Then both decoupled resonances with average frequency, relaxation, and phase, but with the sum of both resonance integrals are added back. The default approach of FindIt would be to set the known molecular formula and to run the originally fluorine coupled carbon spectrum.


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