5-[2-(tert-Butyl-dimethyl-silanyloxy)-ethyl]-
4-methyl-thiazole

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C12H23NOSSi
Molecular Weight: 257.468
InChI= 1/C12H23NOSSi/c1-10-11(15-9-13-10)7-8-14-16(5,6)12(2,3)4/h9H,7-8H2,1-6H3
IUPAC Name:  5-[2-(tert-Butyl-dimethyl-silanyloxy)-ethyl]-4-methyl-thiazole
PubChem: 643605
NMRShiftDB: 30001020
Spectrometer: Bruker AC 300 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1185.7891 m 59 s
carbon16384660018518.518-1858.07158 m 4 s


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  149.5125  0.00006     2.930   0.0283    0.79437  0.016417   -3.065  0.0096
   2  149.1585  0.00024     0.347   0.0266    1.08256  0.221703   -3.066  0.0096
   3  128.0294  0.00022     0.446   0.0163    0.72765  0.054088   -2.950  0.0366
   4   63.2112  0.00006     3.636   0.0343    0.60881  0.010634   -3.006  0.0094
   5   29.8507  0.00010     3.146   0.0503    0.62437  0.018619   -3.007  0.0160
   6   25.8400  0.00004     9.418   0.0770    1.09356  0.024068   -3.083  0.0082
   7   18.2236  0.00013     0.812   0.0207    1.34043  0.105396   -2.933  0.0253
   8   14.9478  0.00010     1.475   0.0283    0.97451  0.046275   -3.113  0.0192
   9   -5.4891  0.00005     3.289   0.0340    1.44255  0.049861   -3.187  0.0103
				
 

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: 0.907143 (  643605)
			

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: 0.888509 (  643605)    2: 0.837964 ( 5366562)    3: 0.829786 (  639224)
    4: 0.826581 (  518404)    5: 0.821816 ( 5076169)    6: 0.821025 (  628056)
    7: 0.819229 ( 4356463)    8: 0.818818 ( 3073785)    9: 0.818635 ( 4671250)
   10: 0.818425 ( 3461264)
			

Comments:

The FindIt rating of the correct structure is significantly higher than the one for the next best match. The shown VerifyIt carbon assignment is helpful for identifying 29Si caused satellites which become detectable at the S/N of the acquired carbon spectrum.


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