Methyl 3-cyclohexyl-2-
{[(trifluoromethyl)sulfonyl]oxy}propanoate

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C11H17F3O5S
Molecular Weight: 318.310
InChI= 1/C11H17F3O5S/c1-18-10(15)9(7-8-5-3-2-4-6-8)19-20(16,17)11(12,13)14/h8-9H,2-7H2,1H3
IUPAC Name:  Methyl 3-cyclohexyl-2-{[(trifluoromethyl)sulfonyl]oxy}propanoate
PubChem: 643576
NMRShiftDB: 30000460
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384326410.256-1199.0001 m 54 s
carbon (3)16384600025000.000-1372.1602 h 25 min
hmqc (4)1024124032.258-369.12912818111.960-930.0132 h 8 min


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum

 # C   SHIFT[ppm]+/-Err     INTEGRAL+/-Err  RELAXATION[s]+/-Err PHASE[rad]+/-Err
 -------------------------------------------------------------------------------
   1  168.1390  0.00022     3.283   0.1350    0.77307  0.082559   -2.220  0.0411
   2  120.0021  0.00047     1.509   0.1316    0.72972  0.157141   -2.165  0.0871
   3  116.8263  0.00050     1.326   0.1303    0.93701  0.269538   -2.077  0.0982
   4   81.7457  0.00005    11.850   0.1212    0.79765  0.021742   -2.022  0.0102
   5   53.1873  0.00008     8.850   0.1445     1.1297  0.067743   -2.037  0.0165
   6   39.2609  0.00012    13.152   0.1870    0.29216  0.006415   -1.892  0.0142
   7   33.4138  0.00006    12.843   0.1652    0.68025  0.020804   -1.904  0.0083
   8   33.2113  0.00008    11.548   0.1829    0.44136  0.012711   -1.904  0.0083
   9   31.8833  0.00008    13.259   0.1936    0.36383  0.008838   -1.901  0.0083
  10   26.1177  0.00006    13.083   0.1791    0.82884  0.031980   -1.915  0.0091
  11   25.9546  0.00009    12.637   0.2103    0.40247  0.011955   -1.914  0.0091
  12   25.6821  0.00009    12.130   0.2080    0.42006  0.013099   -1.914  0.0091
				
 

Automated VerifyIt Proton Assignments:

Proton 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: 0.966028 (  643576)
			

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

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.900957 ( 4288652)    2: 0.897217 (  643576)    3: 0.896343 (  596334)
    4: 0.877930 (  541721)    5: 0.872213 ( 3922642)    6: 0.870510 (  564256)
    7: 0.866894 ( 4112363)    8: 0.866025 ( 3080918)    9: 0.864734 (  601229)
   10: 0.863525 (  431214)
			

2D Multiplicity-Edited HMQC Spectrum:

2D Multiplicity-Edited HMQC Spectrum

Determined HMQC Correlations:

Determined HMQC Correlations

Comments:

1H, 19F, and 31P are spin-1/2 nuclei with a nearly 100% natural abundancy. In addition to the proton decoupling, fluorine or phosphor decoupling would require an uncommon triple resonance probe. VerifyIt and FindIt try to compensate for possible remaining couplings in carbon spectrum analysis results.

The -CF3 group in this structure splits the 118 ppm carbon by a 316 Hz fluorine coupling. FindIt identifies the correct structure with much higher rating than for the second best match. In cases of resulting structure ambiguities or when the carbon shift assignment should be saved by VerifyIt, such couplings can be removed numerically. See C7H14FNO for details.


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