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BP-11731
BP-11731
ID: BP-11731
Supplier:BroadPharm

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SMILES:c1c(cc2c(c1)C1(CCN2C(=O)Oc2ccccc2)C(=O)NC(=O)N1)OC	
FORMULA: C19H17N3O5
MASS: 367.3554
EXACT MASS: 367.1168207
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   N   7    1.8000     1.5875     1.0393     0.6001     1.0393     1.5875 
   C   8    2.1634     2.0785     1.5875     1.0393     1.2001     1.8000 
   C   9    2.0785     2.1634     1.8000     1.2001     1.0393     1.5875 
   C  10    1.5875     1.8000     1.5875     1.0393     0.6001     1.0393 
   C  11    2.1460     2.3976     2.1761     1.6061     1.1984     1.5650 
   N  12    2.2253     2.6038     2.5104     1.9991     1.4725     1.6267 
   C  13    1.7554     2.2157     2.2483     1.8365     1.2429     1.1828 
   N  14    1.2563     1.6497     1.6485     1.2532     0.6536     0.6566 
   O  15    2.6545     2.8227     2.5006     1.9018     1.6418     2.1000 
   O  16    1.9332     2.4790     2.6357     2.3108     1.7121     1.4595 
   O  17    1.0375     0.5979     1.0374     1.5854     1.7979     1.5855 
   C  18    1.1969     1.0356     1.5839     2.0748     2.1598     1.7968 
   C  19    2.1619     1.7990     1.1990     1.0375     1.5855     2.0767 
   O  20    2.7462     2.3969     1.7969     1.5840     2.0749     2.6118 
   C  21    3.1698     2.7448     2.1585     2.0731     2.6099     3.1123 
   O  22    2.0767     1.5863     1.0374     1.1969     1.7969     2.1608 
   C  23    3.1123     2.6101     2.0731     2.1579     2.7441     3.1694 
   C  24    3.6442     3.1123     2.6099     2.7441     3.3353     3.7415 
   C  25    4.1515     3.6444     3.1123     3.1694     3.7415     4.1945 
   C  26    4.1948     3.7420     3.1698     3.1123     3.6442     4.1515 
   C  27    3.7420     3.3360     2.7448     2.6101     3.1123     3.6444 

              N   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   C  10    1.2000     1.0392     0.6000     0.0000 
   C  11    1.6268     1.2532     0.6536     0.6000     0.0000 
   N  12    2.1444     1.8365     1.2429     0.9708     0.6000     0.0000 
   C  13    2.1444     1.9990     1.4725     0.9708     0.9708     0.6000 
   N  14    1.6268     1.6061     1.1984     0.6001     0.9709     0.9709 
   O  15    1.7269     1.1941     0.7103     1.0673     0.5979     1.0673 
   O  16    2.6872     2.5872     2.0701     1.5505     1.5505     1.0674 
   O  17    2.0767     2.6135     2.7475     2.3980     2.9954     3.1864 
   C  18    2.6118     3.1141     3.1714     2.7462     3.3249     3.4209 
   C  19    0.5979     1.0374     1.5855     1.7979     2.2047     2.7377 
   O  20    1.0356     1.1969     1.7969     2.1599     2.4498     3.0280 
   C  21    1.5819     1.7948     2.3948     2.7441     3.0477     3.6246 
   O  22    1.0357     1.5840     2.0749     2.1599     2.6471     3.1290 
   C  23    1.7948     2.1587     2.7448     2.9948     3.3828     3.9297 
   C  24    2.3948     2.7448     3.3358     3.5948     3.9775     4.5282 
   C  25    2.7441     2.9948     3.5948     3.9291     4.2476     4.8230 
   C  26    2.6098     2.7441     3.3352     3.7415     3.9859     4.5779 
   C  27    2.0730     2.1578     2.7441     3.1694     3.3927     3.9869 

              C  13      N  14      O  15      O  16      O  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    0.6000     0.0000 
   O  15    1.5505     1.5506     0.0000 
   O  16    0.5979     1.0673     2.1081     0.0000 
   O  17    2.7678     2.2225     3.4161     2.9703     0.0000 
   C  18    2.9307     2.4530     3.8016     3.0162     0.5979     0.0000 
   C  19    2.7377     2.2047     2.2305     3.2704     2.1613     2.7455 
   O  20    3.1290     2.6471     2.3274     3.6939     2.7455     3.3345 
   C  21    3.7094     3.2084     2.9125     4.2652     2.9948     3.5927 
   O  22    3.0281     2.4498     2.7568     3.5064     1.7989     2.3968 
   C  23    3.9294     3.3823     3.3343     4.4495     2.7441     3.3332 
   C  24    4.5279     3.9770     3.9080     5.0438     3.1694     3.7395 
   C  25    4.8870     4.3644     4.0979     5.4292     3.7415     4.3192 
   C  26    4.7119     4.2311     3.7627     5.2792     3.9291     4.5225 
   C  27    4.1401     3.6776     3.1627     4.7147     3.5948     4.1927 

              C  19      O  20      C  21      O  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    0.5979     0.0000 
   C  21    1.0356     0.5979     0.0000 
   O  22    0.5980     1.0357     1.1959     0.0000 
   C  23    1.1969     1.0374     0.6000     1.0357     0.0000 
   C  24    1.7969     1.5855     1.0392     1.5843     0.6000     0.0000 
   C  25    2.1599     1.7979     1.2000     2.0749     1.0392     0.6000 
   C  26    2.0749     1.5855     1.0392     2.1593     1.2000     1.0392 
   C  27    1.5839     1.0374     0.6000     1.7959     1.0392     1.2000 

              C  25      C  26      C  27
              ---------------------------------
   C  25    0.0000 
   C  26    0.6000     0.0000 
   C  27    1.0392     0.6000     0.0000 



ATOMIC CHARGES
   C   1    0.0367271844
   C   2    0.1399612666
   C   3    0.0516306197
   C   4    0.0579832082
   C   5    0.0179720849
   C   6    0.0021338317
   N   7   -0.2248054018
   C   8    0.1040990723
   C   9    0.0552488637
   C  10    0.1717246860
   C  11    0.2709883193
   N  12   -0.1245327794
   C  13    0.3465323665
   N  14   -0.1770559583
   O  15   -0.2707153826
   O  16   -0.2487114356
   O  17   -0.4713842105
   C  18    0.2524673892
   C  19    0.4132063178
   O  20   -0.4098826280
   C  21    0.1500516060
   O  22   -0.2254150218
   C  23    0.0376531868
   C  24    0.0031337780
   C  25    0.0002020721
   C  26    0.0031337780
   C  27    0.0376531868


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   1    2   17  Car  Car   O3    120.004
   3    2   17  Car  Car   O3    119.995
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   3    4    7  Car  Car  Nam    120.003
   5    4    7  Car  Car  Nam    119.996
   4    5    6  Car  Car  Car    120.001
   4    5   10  Car  Car   C3    119.996
   6    5   10  Car  Car   C3    120.003
   1    6    5  Car  Car  Car    119.999
   4    7    8  Car  Nam   C3    120.003
   4    7   19  Car  Nam   C2    119.996
   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    120.003
   9   10   11   C3   C3   C2     66.004
   9   10   14   C3   C3  Nam    174.004
   5   10   11  Car   C3   C2    173.993
   5   10   14  Car   C3  Nam     65.993
  11   10   14   C2   C3  Nam    108.000
  10   11   12   C3   C2  Nam    108.003
  10   11   15   C3   C2   O2    125.993
  12   11   15  Nam   C2   O2    126.005
  11   12   13   C2  Nam   C2    108.000
  12   13   14  Nam   C2  Nam    108.009
  12   13   16  Nam   C2   O2    126.006
  14   13   16  Nam   C2   O2    125.985
  10   14   13   C3  Nam   C2    107.988
   2   17   18  Car   O3   C3    119.992
   7   19   20  Nam   C2   O3    120.004
   7   19   22  Nam   C2   O2    119.999
  20   19   22   O3   C2   O2    119.997
  19   20   21   C2   O3  Car    120.004
  20   21   23   O3  Car  Car    120.001
  20   21   27   O3  Car  Car    120.001
  23   21   27  Car  Car  Car    119.999
  21   23   24  Car  Car  Car    120.001
  23   24   25  Car  Car  Car    120.001
  24   25   26  Car  Car  Car    119.999
  25   26   27  Car  Car  Car    120.001
  21   27   26  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
   9   10   11   15      0.026
   5   10   11   12      0.026
   5   10   11   15    179.974
  14   10   11   12      0.026
  14   10   11   15    179.974
  10   11   12   13      0.026
  15   11   12   13    179.974
  11   12   13   14      0.026
  11   12   13   16    179.974
  12   13   14   10      0.026
  16   13   14   10    179.974
  13   14   10    9      0.026
  13   14   10    5    179.974
  13   14   10   11      0.026
   1    2   17   18      0.026
   3    2   17   18    179.974
   4    7   19   20    179.974
   4    7   19   22      0.026
   8    7   19   20      0.026
   8    7   19   22    179.974
   7   19   20   21    179.974
  22   19   20   21      0.026
  19   20   21   23      0.026
  19   20   21   27    179.974
  20   21   23   24    179.974
  27   21   23   24      0.026
  21   23   24   25      0.026
  23   24   25   26      0.026
  24   25   26   27      0.026
  25   26   27   21      0.026
  26   27   21   20    179.974
  26   27   21   23      0.026


CHIRAL ATOMS
  26   27   21   23      0.026