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BP-11808
BP-11808
ID: BP-11808
Supplier:BroadPharm

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SMILES:c1c(cc2c(c1)C1(CCN2C(=O)OCc2ccccc2)NC(=O)NC1=O)OC	
FORMULA: C20H19N3O5
MASS: 381.3820
EXACT MASS: 381.1324707
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    2.1650     1.2500     0.0000 
   C   4    2.4999     2.1650     1.2500     0.0000 
   C   5    2.1650     2.4999     2.1650     1.2500     0.0000 
   C   6    1.2500     2.1650     2.5000     2.1650     1.2500     0.0000 
   N   7    3.7500     3.3072     2.1651     1.2501     2.1651     3.3072 
   C   8    4.5069     4.3301     3.3072     2.1651     2.5000     3.7500 
   C   9    4.3301     4.5069     3.7500     2.5000     2.1651     3.3072 
   C  10    3.3072     3.7500     3.3072     2.1651     1.2501     2.1651 
   N  11    4.4706     4.9948     4.5335     3.3459     2.4966     3.2602 
   C  12    4.6360     5.4246     5.2300     4.1648     3.0678     3.3889 
   N  13    3.6570     4.6160     4.6840     3.8261     2.5894     2.4642 
   C  14    2.6173     3.4369     3.4344     2.6108     1.3617     1.3679 
   O  15    5.8657     6.6746     6.4551     5.3518     4.3009     4.6239 
   O  16    2.2958     3.4344     3.8605     3.3892     2.2275     1.3617 
   O  17    2.1651     1.2501     2.1651     3.3072     3.7500     3.3072 
   C  18    2.7661     2.3098     3.3880     4.4652     4.7174     4.0138 
   C  19    4.5069     3.7500     2.5000     2.1651     3.3072     4.3301 
   O  20    4.0068     2.9993     1.8420     2.2020     3.4508     4.1846 
   O  21    5.7282     5.0000     3.7500     3.3072     4.3301     5.4486 
   C  22    6.6110     5.7253     4.5039     4.3263     5.4446     6.4914 
   C  23    7.8030     6.9569     5.7253     5.4451     6.4914     7.5998 
   C  24    8.7465     7.8030     6.6110     6.4914     7.5995     8.6564 
   C  25    9.9182     9.0108     7.8031     7.5999     8.6565     9.7592 
   C  26   10.2287     9.4347     8.1941     7.8031     8.7466     9.9182 
   C  27    9.4347     8.7478     7.4978     6.9570     7.8031     9.0108 
   C  28    8.1941     7.4978     6.2478     5.7254     6.6111     7.8031 

              N   7      C   8      C   9      C  10      N  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.2500     0.0000 
   C   9    2.1650     1.2500     0.0000 
   C  10    2.5000     2.1650     1.2500     0.0000 
   N  11    3.3892     2.6108     1.3617     1.2500     0.0000 
   C  12    4.4675     3.8261     2.5893     2.0226     1.2500     0.0000 
   N  13    4.4675     4.1647     3.0677     2.0226     2.0225     1.2500 
   C  14    3.3892     3.3459     2.4966     1.2501     2.0225     2.0226 
   O  15    5.5178     4.7019     3.4589     3.1873     2.1316     1.2500 
   O  16    4.3911     4.5335     3.7454     2.4966     3.1673     2.7766 
   O  17    4.3302     5.4487     5.7283     5.0001     6.2446     6.6425 
   C  18    5.5470     6.6270     6.7995     5.9500     7.1668     7.4019 
   C  19    1.2500     2.1650     3.3072     3.7500     4.5974     5.7079 
   O  20    1.9834     3.1744     4.1395     4.2487     5.2955     6.2708 
   O  21    2.1650     2.5000     3.7500     4.5069     5.1103     6.3152 
   C  22    3.3030     3.7456     4.9956     5.7239     6.3558     7.5581 
   C  23    4.3263     4.5027     5.7239     6.6102     7.0751     8.3131 
   C  24    5.4446     5.7239     6.9554     7.8020     8.3109     9.5443 
   C  25    6.4914     6.6102     7.8020     8.7459     9.1334    10.3809 
   C  26    6.6110     6.4914     7.5995     8.6564     8.8744    10.1217 
   C  27    5.7253     5.4451     6.4914     7.5998     7.7292     8.9702 
   C  28    4.5039     4.3263     5.4446     6.4914     6.7374     7.9871 

              N  13      C  14      O  15      O  16      O  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    1.2500     0.0000 
   O  15    2.3097     3.2630     0.0000 
   O  16    1.5733     1.2500     3.8827     0.0000 
   O  17    5.7703     4.6345     7.8908     4.4609     0.0000 
   C  18    6.3988     5.3817     8.6310     4.9361     1.2500     0.0000 
   C  19    5.7079     4.5974     6.7289     5.5221     4.5070     5.7568 
   O  20    6.0253     4.8123     7.3977     5.5051     3.4968     4.7275 
   O  21    6.5259     5.5221     7.1951     6.5557     5.7283     6.9756 
   C  22    7.7350     6.6914     8.4389     7.6691     6.2478     7.4624 
   C  23    8.6325     7.6691     9.0768     8.7166     7.4978     8.7114 
   C  24    9.8237     8.8220    10.3240     9.8263     8.1941     9.3607 
   C  25   10.7649     9.8263    11.0656    10.8816     9.4347    10.6072 
   C  26   10.6430     9.8117    10.6824    10.9400     9.9978    11.2100 
   C  27    9.5545     8.7896     9.4825     9.9553     9.4356    10.6738 
   C  28    8.4801     7.6504     8.6056     8.7896     8.1952     9.4362 

              C  19      O  20      O  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    1.2500     0.0000 
   O  21    1.2500     2.3097     0.0000 
   C  22    2.1612     2.7635     1.2456     0.0000 
   C  23    3.3038     4.0114     2.1612     1.2500     0.0000 
   C  24    4.3263     4.8046     3.3030     2.1650     1.2500     0.0000 
   C  25    5.4451     6.0188     4.3263     3.3072     2.1651     1.2501 
   C  26    5.7253     6.5096     4.5039     3.7500     2.5000     2.1651 
   C  27    4.9978     5.9483     3.7478     3.3072     2.1651     2.5000 
   C  28    3.7478     4.7160     2.4978     2.1651     1.2501     2.1651 

              C  25      C  26      C  27      C  28
              --------------------------------------------
   C  25    0.0000 
   C  26    1.2500     0.0000 
   C  27    2.1650     1.2500     0.0000 
   C  28    2.5000     2.1650     1.2500     0.0000 



ATOMIC CHARGES
   C   1    0.0367271844
   C   2    0.1399612660
   C   3    0.0516304704
   C   4    0.0579717779
   C   5    0.0179719362
   C   6    0.0021338311
   N   7   -0.2251131885
   C   8    0.1040871525
   C   9    0.0552487033
   C  10    0.1717246847
   N  11   -0.1770559583
   C  12    0.3465323665
   N  13   -0.1245327794
   C  14    0.2709883193
   O  15   -0.2487114356
   O  16   -0.2707153826
   O  17   -0.4713842105
   C  18    0.2524673892
   C  19    0.4089735459
   O  20   -0.2258273307
   O  21   -0.4293148182
   C  22    0.2367234602
   C  23    0.0213203203
   C  24   -0.0006876095
   C  25   -0.0002074756
   C  26   -0.0000171340
   C  27   -0.0002074756
   C  28   -0.0006876095


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   1    2   17  Car  Car   O3    119.998
   3    2   17  Car  Car   O3    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   3    4    7  Car  Car  Nam    120.001
   5    4    7  Car  Car  Nam    119.998
   4    5    6  Car  Car  Car    120.001
   4    5   10  Car  Car   C3    119.998
   6    5   10  Car  Car   C3    120.001
   1    6    5  Car  Car  Car    119.999
   4    7    8  Car  Nam   C3    120.001
   4    7   19  Car  Nam   C2    119.998
   8    7   19   C3  Nam   C2    120.001
   7    8    9  Nam   C3   C3    120.001
   8    9   10   C3   C3   C3    120.001
   5   10    9  Car   C3   C3    120.001
   9   10   11   C3   C3  Nam     66.005
   9   10   14   C3   C3   C2    173.999
   5   10   11  Car   C3  Nam    173.994
   5   10   14  Car   C3   C2     66.000
  11   10   14  Nam   C3   C2    107.994
  10   11   12   C3  Nam   C2    108.007
  11   12   13  Nam   C2  Nam    107.997
  11   12   15  Nam   C2   O2    117.003
  13   12   15  Nam   C2   O2    135.000
  12   13   14   C2  Nam   C2    108.002
  10   14   13   C3   C2  Nam    108.000
  13   14   16  Nam   C2   O2     78.001
  10   14   16   C3   C2   O2    173.999
   2   17   18  Car   O3   C3    135.003
   7   19   20  Nam   C2   O2    104.999
   7   19   21  Nam   C2   O3    120.001
  20   19   21   O2   C2   O3    135.000
  19   21   22   C2   O3   C3    120.001
  21   22   23   O3   C3  Car    120.001
  22   23   24   C3  Car  Car    120.001
  22   23   28   C3  Car  Car    120.001
  24   23   28  Car  Car  Car    119.998
  23   24   25  Car  Car  Car    119.998
  24   25   26  Car  Car  Car    120.001
  25   26   27  Car  Car  Car    120.001
  26   27   28  Car  Car  Car    120.001
  23   28   27  Car  Car  Car    120.001


TORSION ANGLES
   6    1    2    3      0.026
   6    1    2   17    179.974
   1    2    3    4      0.026
  17    2    3    4    179.974
   2    3    4    5      0.026
   2    3    4    7    179.974
   3    4    5    6      0.026
   3    4    5   10    179.974
   7    4    5    6    179.974
   7    4    5   10      0.026
   4    5    6    1      0.026
  10    5    6    1    179.974
   5    6    1    2      0.026
   3    4    7    8    179.974
   3    4    7   19      0.026
   5    4    7    8      0.026
   5    4    7   19    179.974
   4    7    8    9      0.026
  19    7    8    9    179.974
   7    8    9   10      0.026
   8    9   10    5      0.026
   8    9   10   11    179.974
   8    9   10   14    179.974
   9   10    5    4      0.026
   9   10    5    6    179.974
  11   10    5    4    179.974
  11   10    5    6      0.026
  14   10    5    4    179.974
  14   10    5    6      0.026
   9   10   11   12    179.974
   5   10   11   12      0.026
  14   10   11   12      0.026
  10   11   12   13      0.026
  10   11   12   15    179.974
  11   12   13   14      0.026
  15   12   13   14    179.974
  12   13   14   10      0.026
  12   13   14   16    179.974
  13   14   10    9      0.026
  13   14   10    5    179.974
  13   14   10   11      0.026
  16   14   10    9    179.974
  16   14   10    5      0.026
  16   14   10   11    179.974
   1    2   17   18      0.026
   3    2   17   18    179.974
   4    7   19   20      0.026
   4    7   19   21    179.974
   8    7   19   20    179.974
   8    7   19   21      0.026
   7   19   21   22    179.974
  20   19   21   22      0.026
  19   21   22   23    179.974
  21   22   23   24    179.974
  21   22   23   28      0.026
  22   23   24   25    179.974
  28   23   24   25      0.026
  23   24   25   26      0.026
  24   25   26   27      0.026
  25   26   27   28      0.026
  26   27   28   23      0.026
  27   28   23   22    179.974
  27   28   23   24      0.026


CHIRAL ATOMS
  27   28   23   24      0.026