2-Acetylamino-3-{3-[5-(2-oxo-hexahydro-
thieno[3,4-d]imidazol-4-yl)-
pentanoylamino]-propylsulfanyl}-propionic
acid methyl ester

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C19H32N4O5S2
Molecular Weight: 460.611
InChI= 1/C19H32N4O5S2/c1-12(24)21-14(18(26)28-2)10-29-9-5-8-20-16(25)
7-4-3-6-15-17-13(11-30-15)22-19(27)23-17/h13-15,17H,3-11H2,1-
2H3,(H,20,25)(H,21,24)(H2,22,23,27)/f/h20-23H
IUPAC Name:  2-Acetylamino-3-{3-[5-(2-oxo-hexahydro-thieno[3,4-d]
imidazol-4-yl)-pentanoylamino]-propylsulfanyl}-propionic acid
methyl ester
Spectrometer: Bruker AMX 400 MHz
Solvent: DMSO-d6
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384326410.256-1197.4991 m 54 s
carbon (3)16384940025000.000-1418.7792 h 45 m


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  171.9440  0.00056     1.183   0.1130    0.56078  0.115539   -1.792  0.0964
   2  171.2780  0.00048     0.839   0.0864    1.58905  0.820520   -1.793  0.1030
   3  169.3620  0.00043     1.134   0.0861    0.64017  0.102700   -1.830  0.0749
   4  162.6660  0.00043     1.191   0.0924    0.65565  0.115758   -1.717  0.0775
   5   61.0147  0.00109     3.098   0.2042    0.13081  0.011572   -1.596  0.0652
   6   59.1693  0.00111     3.361   0.2233    0.12974  0.011222   -1.413  0.0648
   7   55.3818  0.00062     2.692   0.1674    0.22702  0.018964   -1.525  0.0602
   8   52.0058  0.00109     4.930   0.3052    0.12133  0.009922   -1.605  0.0606
   9   39.8212  0.00331     1.806   0.7003    0.25864  0.097434   -1.545  0.3164
  10   37.3968  0.00096     2.653   0.1692    0.12836  0.017347   -2.073  0.0739
  11   35.1763  0.00089     2.190   0.1698    0.18723  0.022826   -1.830  0.0802
  12   32.5786  0.00114     2.332   0.2066    0.17129  0.021496   -1.708  0.0894
  13   29.0507  0.00344     2.439   0.5941    0.15888  0.039629   -1.688  0.2142
  14   28.9572  0.00271     2.428   0.5190    0.18435  0.048871   -1.688  0.2081
  15   28.1920  0.00290     2.221   0.5594    0.19883  0.066575   -1.689  0.2488
  16   28.0061  0.00321     3.073   0.6072    0.13485  0.038860   -1.689  0.2045
  17   25.2577  0.00078     1.991   0.1582    0.23368  0.026938   -1.761  0.0796
  18   22.2476  0.00081     2.417   0.1767    0.20080  0.019893   -1.704  0.0714
				

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: 0.935020 (      U8)    2: 0.931224 ( 7830892)
			

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

The correct structure is at position 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.900210 (11239775)    2: 0.897896 (11285993)    3: 0.896833 (      U8)
    4: 0.893482 (11193672)    5: 0.891319 ( 9988718)    6: 0.891261 (11228359)
    7: 0.889805 (10630174)    8: 0.887009 (11421618)    9: 0.886905 (11205132)
   10: 0.885568 (10116299)
			

Comments:

The top FindIt structure for molecular formula and proton results is the correct one.


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