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(6-Amino-5-hydroxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-carbamic acid benzyl ester 1HCl salt
(6-Amino-5-hydroxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-carbamic acid benzyl ester 1HCl salt ID: B204037
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(cc2c(c1)C(C(CCC2)N)O)NC(=O)OCc1ccccc1	
FORMULA: C19H22N2O3
MASS: 326.3896
EXACT MASS: 326.1630426
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    1.2001     1.0393     0.6001     0.0000 
   C   5    1.0393     1.2001     1.0393     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0393     0.6001     0.0000 
   C   7    1.7956     1.5541     0.9916     0.6000     1.0812     1.6128 
   C   8    2.2558     2.1071     1.5748     1.0811     1.3482     1.9436 
   C   9    2.3726     2.3726     1.9297     1.3481     1.3481     1.9297 
   C  10    2.1071     2.2558     1.9436     1.3482     1.0811     1.5748 
   C  11    1.5541     1.7956     1.6128     1.0812     0.6000     0.9916 
   O  12    1.6763     2.0787     2.0464     1.5948     1.0161     1.0797 
   N  13    2.5674     2.7935     2.5269     1.9377     1.5947     1.9904 
   N  14    1.0394     0.6001     1.0393     1.5876     1.8002     1.5876 
   C  15    5.9975     5.9400     6.4534     6.9783     7.0274     6.5590 
   C  16    5.9457     6.0137     6.5785     7.0412     6.9832     6.4538 
   C  17    4.9520     5.1074     5.6962     6.1029     5.9735     5.4149 
   C  18    3.7877     3.8936     4.4747     4.9065     4.8230     4.2892 
   C  19    3.8686     3.7787     4.2886     4.8159     4.8867     4.4459 
   C  20    5.0755     4.9319     5.4023     5.9568     6.0762     5.6620 
   C  21    3.0756     2.8324     3.2612     3.8323     4.0154     3.6756 
   O  22    1.8259     1.6269     2.1237     2.6572     2.7835     2.4257 
   C  23    1.5857     1.0380     1.2002     1.8003     2.1629     2.0772 
   O  24    1.0375     0.6239     0.0498     0.5504     0.9950     1.1733 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5999     0.0000 
   C   9    1.0811     0.6000     0.0000 
   C  10    1.3482     1.0812     0.6000     0.0000 
   C  11    1.3482     1.3482     1.0811     0.5999     0.0000 
   O  12    1.9378     1.9378     1.5948     1.0161     0.6001     0.0000 
   N  13    1.9377     1.5948     1.0161     0.6000     1.0160     1.1207 
   N  14    2.0294     2.6137     2.9353     2.8511     2.3952     2.6544 
   C  15    7.4428     8.0271     8.3071     8.1038     7.5458     7.5345 
   C  16    7.5638     8.1189     8.3149     8.0282     7.4421     7.3316 
   C  17    6.6580     7.1833     7.3199     6.9845     6.3889     6.2245 
   C  18    5.4476     5.9874     6.1599     5.8638     5.2773     5.1765 
   C  19    5.2783     5.8623     6.1492     5.9670     5.4226     5.4601 
   C  20    6.3794     6.9738     7.3020     7.1571     6.6277     6.6916 
   C  21    4.2273     4.8246     5.1803     5.0859     4.5934     4.7464 
   O  22    3.1140     3.6973     3.9987     3.8612     3.3527     3.4968 
   C  23    2.0961     2.6959     3.1144     3.1397     2.7610     3.1033 
   O  24    0.9526     1.5324     1.8816     1.8938     1.5657     2.0043 

              N  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    3.3933     0.0000 
   C  15    8.5488     5.4141     0.0000 
   C  16    8.4077     5.5627     1.2500     0.0000 
   C  17    7.3228     4.7293     2.1659     1.2514     0.0000 
   C  18    6.2451     3.4913     2.4998     2.1648     1.2483     0.0000 
   C  19    6.4339     3.2493     2.1648     2.4998     2.1641     1.2500 
   C  20    7.6426     4.3708     1.2514     2.1659     2.5000     2.1641 
   C  21    5.6066     2.2476     3.3069     3.7497     3.3059     2.1650 
   O  22    4.3680     1.0845     4.3298     4.5066     3.7483     2.4999 
   C  23    3.7154     0.5975     5.4484     5.7280     4.9983     3.7500 
   O  24    2.4774     1.0812     6.4949     6.6141     5.7264     4.5069 

              C  19      C  20      C  21      O  22      C  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.2483     0.0000 
   C  21    1.2500     2.1631     0.0000 
   O  22    2.1650     3.3052     1.2500     0.0000 
   C  23    3.3072     4.3282     2.1651     1.2501     0.0000 
   O  24    4.3301     5.4467     3.3072     2.1651     1.2500     0.0000 




ATOMIC CHARGES
   C   1    0.0164445460
   C   2    0.0763738676
   C   3    0.0122104058
   C   4   -0.0224480865
   C   5    0.0052642956
   C   6   -0.0007686896
   C   7    0.0262041430
   C   8    0.0062485079
   C   9    0.0223263583
   C  10    0.1263081509
   C  11    0.1913350100
   O  12   -0.2167438751
   N  13   -0.1298643410
   N  14   -0.1424407318
   C  15   -0.0002074756
   C  16   -0.0000171340
   C  17   -0.0002074756
   C  18   -0.0006876068
   C  19    0.0213209917
   C  20   -0.0006876068
   C  21    0.2367724979
   O  22   -0.4283073233
   C  23    0.4257419552
   O  24   -0.2241703839


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   14  Car  Car  Nam    120.004
   3    2   14  Car  Car  Nam    119.995
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.003
   3    4    5  Car  Car  Car    119.996
   3    4    7  Car  Car   C3    111.432
   5    4    7  Car  Car   C3    128.572
   4    5   11  Car  Car   C3    128.572
   6    5   11  Car  Car   C3    111.432
   4    5    6  Car  Car  Car    119.996
   1    6    5  Car  Car  Car    120.003
   4    7    8  Car   C3   C3    128.571
   7    8    9   C3   C3   C3    128.568
   8    9   10   C3   C3   C3    128.578
  11   10   13   C3   C3   N3    115.715
   9   10   11   C3   C3   C3    128.568
   9   10   13   C3   C3   N3    115.717
   5   11   10  Car   C3   C3    128.571
  10   11   12   C3   C3   O3    115.722
   5   11   12  Car   C3   O3    115.707
   2   14   23  Car  Nam   C2    120.158
  16   15   20  Car  Car  Car    119.962
  15   16   17  Car  Car  Car    119.962
  16   17   18  Car  Car  Car    119.994
  17   18   19  Car  Car  Car    120.044
  18   19   20  Car  Car  Car    120.044
  18   19   21  Car  Car   C3    120.001
  20   19   21  Car  Car   C3    119.955
  15   20   19  Car  Car  Car    119.994
  19   21   22  Car   C3   O3    119.999
  21   22   23   C3   O3   C2    120.001
  14   23   22  Nam   C2   O3     60.155
  14   23   24  Nam   C2   O2     59.846
  22   23   24   O3   C2   O2    120.001


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


CHIRAL ATOMS
  21   22   23   24    179.974
  21   22   23   24    179.974