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BP-11860
BP-11860
ID: BP-11860
Supplier:BroadPharm

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SMILES:C1C(CC(=O)C(=C(NCCN2CCN(CC2)C(=O)OC(C)(C)C)C)C1=O)(C)C	
FORMULA: C21H35N3O4
MASS: 393.5203
EXACT MASS: 393.2627566
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6001     0.0000 
   C   3    1.0392     0.5999     0.0000 
   C   4    1.2000     1.0392     0.5999     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6001     0.0000 
   C   6    0.5999     1.0392     1.1999     1.0392     0.5999     0.0000 
   C   7    1.5874     1.8000     1.5874     1.0392     0.5999     1.0392 
   N   8    2.0784     2.1633     1.8000     1.2000     1.0392     1.5874 
   C   9    2.6153     2.7495     2.3999     1.8000     1.5874     2.0784 
   C  10    3.1176     3.1748     2.7495     2.1633     2.0784     2.6153 
   N  11    3.6496     3.7470     3.3406     2.7496     2.6154     3.1177 
   C  12    4.0634     4.0893     3.6258     3.0595     3.0249     3.5672 
   C  13    4.6412     4.6838     4.2253     3.6568     3.6020     4.1303 
   N  14    4.8351     4.9468     4.5357     3.9474     3.8065     4.2881 
   C  15    4.4929     4.6678     4.3111     3.7123     3.4898     3.9220 
   C  16    3.8932     4.0710     3.7255     3.1258     2.8905     3.3239 
   C  17    5.3222     5.4706     5.0836     4.4897     4.3075     4.7581 
   O  18    5.8665     5.9859     5.5724     4.9856     4.8416     5.3123 
   C  19    6.3596     6.5092     6.1158     5.5238     5.3467     5.7926 
   O  20    5.3163     5.5279     5.1943     4.5945     4.3375     4.7319 
   C  21    6.3546     6.5573     6.2080     5.6092     5.3708     5.7710 
   C  22    6.8984     7.0233     6.6081     6.0224     5.8762     6.3395 
   C  23    6.8678     7.0426     6.6668     6.0715     5.8678     6.2915 
   C  24    1.0375     0.5980     1.0375     1.5855     1.7980     1.5855 
   C  25    1.1898     0.5999     0.4592     1.0569     1.4740     1.5237 
   O  26    1.0374     1.5856     1.7979     1.5856     1.0374     0.5980 
   O  27    1.7979     1.5854     1.0374     0.5979     1.0375     1.5854 
   C  28    1.7989     2.1619     2.0766     1.5856     1.0374     1.1990 

              C   7      N   8      C   9      C  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.5999     0.0000 
   C   9    1.0392     0.5999     0.0000 
   C  10    1.5874     1.0392     0.5999     0.0000 
   N  11    2.0785     1.5875     1.0393     0.6000     0.0000 
   C  12    2.5384     1.9870     1.5237     0.9520     0.5999     0.0000 
   C  13    3.0940     2.5629     2.0607     1.5238     1.0392     0.6000 
   N  14    3.2525     2.7857     2.2202     1.7864     1.2000     1.0392 
   C  15    2.9077     2.5163     1.9203     1.6262     1.0392     1.2000 
   C  16    2.3078     1.9267     1.3278     1.1087     0.6000     1.0392 
   C  17    3.7348     3.3082     2.7236     2.3438     1.7455     1.6392 
   O  18    4.2808     3.8243     3.2542     2.8231     2.2392     2.0077 
   C  19    4.7725     4.3463     3.7629     3.3694     2.7751     2.5919 
   O  20    3.7446     3.3948     2.7952     2.5289     1.9399     2.0061 
   C  21    4.7801     4.4125     3.8149     3.5006     2.9013     2.8382 
   C  22    5.3115     4.8613     4.2889     3.8594     3.2766     3.0219 
   C  23    5.2846     4.8842     4.2932     3.9293     3.3309     3.1799 
   C  24    2.3979     2.7475     3.3386     3.7450     4.3247     4.6445 
   C  25    2.0393     2.2561     2.8558     3.1885     3.7833     4.0462 
   O  26    1.1990     1.7989     2.1627     2.7488     3.1745     3.6865 
   O  27    1.1989     1.0393     1.5878     1.8010     2.4010     2.6216 
   C  28    0.5980     1.0374     1.1990     1.7989     2.1628     2.7034 

              C  13      N  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    0.5999     0.0000 
   C  15    1.0392     0.6001     0.0000 
   C  16    1.2000     1.0392     0.5999     0.0000 
   C  17    1.1591     0.6000     0.8485     1.4364     0.0000 
   O  18    1.4365     1.0392     1.4365     2.0076     0.6000     0.0000 
   C  19    2.0315     1.5875     1.8718     2.4686     1.0393     0.6001 
   O  20    1.6374     1.0374     0.9027     1.4691     0.5979     1.0374 
   C  21    2.3376     1.7990     1.8969     2.4877     1.1990     1.0374 
   C  22    2.4330     2.0766     2.4326     3.0214     1.5855     1.0374 
   C  23    2.6267     2.1613     2.3780     2.9776     1.5855     1.1979 
   C  24    5.2422     5.5245     5.2585     4.6630     6.0556     6.5636 
   C  25    4.6463     4.9744     4.7629     4.1797     5.5282     6.0087 
   O  26    4.2117     4.2864     3.8549     3.2731     4.7030     5.2806 
   O  27    3.2213     3.5738     3.4153     2.8567     4.1426     4.6008 
   C  28    3.2019     3.2503     2.8166     2.2339     3.6644     4.2414 

              C  19      O  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    1.1990     0.0000 
   C  21    0.5979     1.0392     0.0000 
   C  22    0.5979     1.7969     1.0356     0.0000 
   C  23    0.5979     1.5854     0.5979     0.5980     0.0000 
   C  24    7.0931     6.1225     7.1503     7.6010     7.6310     0.0000 
   C  25    6.5576     5.6488     6.6595     7.0428     7.1127     0.7293 
   O  26    5.7193     4.6021     5.6365     6.2874     6.1834     2.0749 
   O  27    5.1612     4.3150     5.3004     5.6307     5.7275     2.0749 
   C  28    4.6833     3.5791     4.6168     5.2492     5.1554     2.7462 

              C  25      O  26      O  27      C  28
              --------------------------------------------
   C  25    0.0000 
   O  26    2.1092     0.0000 
   O  27    1.4295     2.0749     0.0000 
   C  28    2.5072     1.0392     1.7969     0.0000 



ATOMIC CHARGES
   C   1    0.0696961051
   C   2    0.0145525761
   C   3    0.0696961051
   C   4    0.1767396709
   C   5    0.0800750791
   C   6    0.1767396709
   C   7    0.0489115449
   N   8   -0.2402250692
   C   9    0.1290929049
   C  10    0.0957740678
   N  11   -0.2682578051
   C  12    0.0940588652
   C  13    0.1140636811
   N  14   -0.2431679954
   C  15    0.1140636811
   C  16    0.0940588652
   C  17    0.4047248992
   O  18   -0.4417873387
   C  19    0.1378299113
   O  20   -0.2261958721
   C  21    0.0437415187
   C  22    0.0437415187
   C  23    0.0437415187
   C  24    0.0008866428
   C  25    0.0008866428
   O  26   -0.2912090133
   O  27   -0.2912090133
   C  28    0.0489766377


BOND ANGLES
   2    1    6   C3   C3   C2    119.992
   1    2    3   C3   C3   C3    119.992
   1    2   24   C3   C3   C3    119.991
   1    2   25   C3   C3   C3    164.998
   3    2   24   C3   C3   C3    120.017
   3    2   25   C3   C3   C3     45.005
  24    2   25   C3   C3   C3     75.011
   2    3    4   C3   C3   C2    120.015
   3    4    5   C3   C2   C2    119.992
   3    4   27   C3   C2   O2    120.012
   5    4   27   C2   C2   O2    119.996
   4    5    6   C2   C2   C2    119.992
   4    5    7   C2   C2   C2    119.992
   6    5    7   C2   C2   C2    120.015
   1    6    5   C3   C2   C2    120.015
   5    6   26   C2   C2   O2    119.992
   1    6   26   C3   C2   O2    119.992
   5    7    8   C2   C2  Npl    120.015
   5    7   28   C2   C2   C3    119.992
   8    7   28  Npl   C2   C3    119.992
   7    8    9   C2  Npl   C3    120.015
   8    9   10  Npl   C3   C3    120.015
   9   10   11   C3   C3   N3    120.020
  10   11   12   C3   N3   C3    105.012
  10   11   16   C3   N3   C3    134.987
  12   11   16   C3   N3   C3    120.000
  11   12   13   N3   C3   C3    120.000
  12   13   14   C3   C3  Nam    120.002
  13   14   15   C3  Nam   C3    119.998
  13   14   17   C3  Nam   C2    150.009
  15   14   17   C3  Nam   C2     89.993
  14   15   16  Nam   C3   C3    119.998
  11   16   15   N3   C3   C3    120.002
  14   17   18  Nam   C2   O3    119.994
  14   17   20  Nam   C2   O2    120.011
  18   17   20   O3   C2   O2    119.996
  17   18   19   C2   O3   C3    120.000
  18   19   21   O3   C3   C3    119.995
  18   19   22   O3   C3   C3    119.995
  18   19   23   O3   C3   C3    179.974
  21   19   22   C3   C3   C3    120.011
  21   19   23   C3   C3   C3     59.999
  22   19   23   C3   C3   C3     60.012


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