1-Amino-4-(4-butyl-phenylamino)-9,10-
dioxo-9,10-dihydro-anthracene-2-
carboxylic acid 4-butyl-cyclohexyl ester

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C35H40N2O4
Molecular Weight: 552.703
InChI= 1/C35H40N2O4/c1-3-5-9-22-13-17-24(18-14-22)37-29-21-
28(35(40)41-25-19-15-23(16-20-25)10-6-4-2)32(36)31-
30(29)33(38)26-11-7-8-12-27(26)34(31)39/h7-8,11-14,17-
18,21,23,25,37H,3-6,9-10,15-16,19-20,36H2,1-2H3
IUPAC Name:  1-Amino-4-(4-butyl-phenylamino)-9,10-dioxo-9,10-
dihydro-anthracene-2-carboxylic acid 4-butyl-
cyclohexylester
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz
(inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)163841286410.256-1208.1297 m 35 s
carbon (2)16384940025000.000-1374.1922 h 45 m
DEPT-135 (3)16384204825000.000-1374.1921 h 30 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  184.0900  0.00058     2.736   0.3099    0.89668  0.315323   -2.055  0.1150
   2  183.1530  0.00061     2.533   0.3124     1.1226  0.524709   -2.073  0.1251
   3  165.5710  0.00013     3.091   0.0861     1.1767  0.113063   -2.151  0.0277
   4  147.5180  0.00012     3.739   0.0837    0.84011  0.047850   -1.881  0.0220
   5  140.0590  0.00076     3.795   0.4325    0.41902  0.087246   -1.944  0.1150
   6  139.0640  0.00025     3.551   0.1726    0.95205  0.139756   -1.942  0.0485
   7  137.2790  0.00013     3.762   0.0880    0.67727  0.034474   -1.883  0.0230
   8  134.4540  0.00058     2.774   0.3365     1.2798  0.606840   -1.858  0.1218
   9  133.7150  0.00110     2.971   0.6321    0.96512  0.799398   -1.856  0.2220
  10  132.9580  0.00097     7.574   0.8801    0.29471  0.056919   -1.855  0.1198
  11  132.4390  0.00078     7.843   0.7349    0.29614  0.044675   -1.854  0.0952
  12  129.3190  0.00022    16.444   0.6250    0.55778  0.044518   -1.855  0.0381
  13  129.1020  0.00258     8.492   2.2760    0.24332  0.093529   -1.855  0.2657
  14  126.4200  0.00075     8.179   0.8127    0.33892  0.055003   -1.891  0.1001
  15  126.1490  0.00075     8.151   0.8083    0.34191  0.055144   -1.890  0.0996
  16  123.0800  0.00004    16.083   0.1008    0.43021  0.004751   -1.840  0.0062
  17  121.8700  0.00016     3.070   0.1009     1.0011  0.102396   -1.877  0.0327
  18  115.1840  0.00018     2.199   0.0806    0.97280  0.090629   -1.872  0.0353
  19  111.5150  0.00018     2.136   0.0808     1.1552  0.122710   -1.857  0.0363
  20   75.0265  0.00009     7.856   0.1079    0.39089  0.008647   -1.809  0.0134
  21   36.3366  0.00061     8.009   0.6872    0.37760  0.055156   -1.646  0.0861
  22   35.9192  0.00171     8.533   1.4628    0.23444  0.064323   -1.646  0.1786
  23   35.0707  0.00044     8.005   0.6059    0.58482  0.099952   -1.660  0.0768
  24   33.7182  0.00007     8.353   0.1084    0.66170  0.019310   -1.725  0.0129
  25   31.1908  0.00110    17.436   1.6617    0.19678  0.028276   -1.688  0.0978
  26   30.6488  0.00103    17.551   1.6050    0.20275  0.027953   -1.687  0.0937
  27   29.3886  0.00008     8.367   0.1260    0.74117  0.027397   -1.654  0.0150
  28   22.9013  0.00056     8.078   0.8663    0.82093  0.246795   -1.680  0.1075
  29   22.2294  0.00060     7.313   0.8794    0.99326  0.375641   -1.678  0.1197
  30   14.0898  0.00056     7.625   0.8019    0.71536  0.176958   -1.658  0.1031
  31   13.9785  0.00060     6.894   0.8153    0.84364  0.274169   -1.658  0.1165
				

Automated VerifyIt Proton Assignments:

Proton Assignments

Automated VerifyIt Carbon Assignments:

Carbon Assignments

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

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.956639 (     U15)    2: 0.918853 (10099132)    3: 0.915771 (11261385)
    4: 0.905468 ( 3410047)    5: 0.905021 ( 5144778)    6: 0.904877 ( 3964817)
    7: 0.888940 (11607371)    8: 0.887573 ( 3708749)    9: 0.887091 (11649710)
   10: 0.886893 (10325329)
			

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: 0.933959 (     U15)    2: 0.909449 ( 6848795)    3: 0.895905 (10328540)
    4: 0.893827 (11766425)    5: 0.886782 (11297882)    6: 0.883510 ( 9988618)
    7: 0.881340 ( 3092027)    8: 0.881068 (15983872)    9: 0.880956 (10441259)
   10: 0.880845 (10259316)
			

DEPT-135 Spectrum:

DEPT-135 Spectrum

Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (DEPT-135) Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.926927 (     U15)    2: 0.918690 ( 2851943)    3: 0.917679 (11355182)
    4: 0.917192 ( 3437607)    5: 0.915408 (11193905)    6: 0.912439 (11250573)
    7: 0.910681 (11662451)    8: 0.907255 (10503908)    9: 0.907054 (11700968)
   10: 0.907014 (10993745)
			

Comments:

The correct structure obtains the top FindIt placement.


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