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Bambuterol
Bambuterol ID: B184381
CAS:81732-65-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(Oc1cc(OC(=O)N(C)C)cc(c1)C(CNC(C)(C)C)O)N(C)C	
FORMULA: C18H29N3O5
MASS: 367.4400
EXACT MASS: 367.2107210
INTERATOMIC DISTANCES

              C   1      C   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.8458     0.0000 
   O   3    0.8250     2.9595     0.0000 
   O   4    2.9585     0.8250     2.8375     0.0000 
   C   5    2.8497     2.8493     2.1720     2.1707     0.0000 
   C   6    1.4259     2.4636     0.8197     2.1664     1.4238     0.0000 
   C   7    2.4591     1.4213     2.1647     0.8171     1.4280     1.4167 
   N   8    0.8192     2.1736     1.4208     2.4612     2.9631     1.6417 
   N   9    3.5849     0.8269     3.7672     1.4342     3.5900     3.2906 
   C  10    1.6430     1.6404     1.4208     1.4168     1.6500     0.8233 
   C  11    2.1781     2.9677     1.4218     2.4636     0.8233     0.8250 
   C  12    2.9613     2.1730     2.4591     1.4171     0.8233     1.6394 
   O  13    2.1705     0.8233     2.4600     1.4238     2.9640     2.1707 
   O  14    0.8233     3.5836     1.4280     3.7636     3.5851     2.1774 
   N  15    4.5912     5.0080     3.7779     4.2730     2.1821     3.3000 
   C  16    3.5896     3.5864     2.8497     2.8451     0.8250     2.1794 
   C  17    5.2802     5.3407     4.4846     4.5551     2.6488     3.9263 
   C  18    3.7779     4.2772     2.9711     3.5825     1.4280     2.4750 
   O  19    4.2818     3.7680     3.5901     2.9600     1.4321     2.8559 
   C  20    3.7672     1.4301     4.1102     2.1862     4.2793     3.7697 
   C  21    4.2751     1.4292     4.3500     1.6533     3.7705     3.7685 
   C  22    1.4208     2.4684     2.1743     2.9643     3.7698     2.4667 
   C  23    1.4250     1.4208     1.6424     1.6379     2.4667     1.4229 
   C  24    5.3245     4.9466     4.5767     4.1319     2.5161     3.9121 
   C  25    6.0087     6.1612     5.1990     5.3737     3.4544     4.6890 
   C  26    5.8759     5.5770     5.1078     4.7617     3.1061     4.4779 

              C   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    2.1657     0.0000 
   N   9    2.1789     2.8500     0.0000 
   C  10    0.8161     1.4187     2.4673     0.0000 
   C  11    1.6466     2.4667     3.7760     1.4321     0.0000 
   C  12    0.8250     2.8425     2.8514     1.4238     1.4250     0.0000 
   O  13    1.6375     1.4208     1.4292     1.4171     2.8493     2.4625 
   O  14    3.2824     1.4250     4.2750     2.4662     2.8497     3.7652 
   N  15    3.5945     4.9417     5.7073     3.7818     2.4750     2.8559 
   C  16    2.1821     3.7698     4.2793     2.4750     1.4280     1.4280 
   C  17    3.9726     5.5548     5.9712     4.2979     3.1142     3.1709 
   C  18    2.8559     4.1167     5.0106     2.9761     1.6500     2.1802 
   O  19    2.4750     4.3550     4.3538     2.9741     2.1856     1.6500 
   C  20    2.8514     2.9658     0.8250     2.9647     4.3591     3.5880 
   C  21    2.4704     3.5878     0.8275     2.9653     4.1169     2.9650 
   C  22    2.8425     0.8250     2.9682     2.1729     3.2917     3.5820 
   C  23    1.4145     0.8233     2.1761     0.8167     2.1784     2.1702 
   C  24    3.6627     5.4785     5.5025     4.1285     3.1567     2.8378 
   C  25    4.7924     6.3269     6.7865     5.0995     3.8678     3.9917 
   C  26    4.2893     6.0674     6.1276     4.7356     3.6985     3.4648 

              O  13      O  14      N  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    2.8458     0.0000 
   N  15    5.1413     5.1476     0.0000 
   C  16    3.7696     4.2776     1.4280     0.0000 
   C  17    5.5852     5.8837     0.8279     1.8251     0.0000 
   C  18    4.3551     4.3601     0.8250     0.8233     1.5259     0.0000 
   O  19    4.1125     5.0114     1.6538     0.8305     1.6428     1.4333 
   C  20    1.6502     4.3515     6.4343     5.0098     6.7413     5.7073 
   C  21    2.1826     5.0063     5.7603     4.3528     5.9106     5.1390 
   C  22    1.6451     1.6424     5.7667     4.5830     6.3760     4.9417 
   C  23    0.8176     2.1785     4.5869     3.2917     5.1143     3.7745 
   C  24    5.3002     6.0033     1.4300     1.7349     0.8259     1.8231 
   C  25    6.4013     6.5716     1.4241     2.6348     0.8208     2.2310 
   C  26    5.9265     6.5278     1.6325     2.3013     0.8192     2.2305 

              O  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   C  20    5.1402     0.0000 
   C  21    4.2680     1.4352     0.0000 
   C  22    5.1419     2.8500     3.7754     0.0000 
   C  23    3.7713     2.4678     2.8500     1.4280     0.0000 
   C  24    1.1886     6.3011     5.3488     6.2806     4.9358     0.0000 
   C  25    2.4431     7.5599     6.7066     7.1507     5.9148     1.4319 
   C  26    1.8174     6.9285     5.9558     6.8758     5.5466     0.6305 

              C  25      C  26
              ----------------------
   C  25    0.0000 
   C  26    1.0068     0.0000 



ATOMIC CHARGES
   C   1    0.4095228551
   C   2    0.4095228551
   O   3   -0.4100025343
   O   4   -0.4100025343
   C   5    0.0151945123
   C   6    0.1528549637
   C   7    0.1528549637
   N   8   -0.2421890298
   N   9   -0.2421890298
   C  10    0.0752342898
   C  11    0.0360695868
   C  12    0.0360695868
   O  13   -0.2257688504
   O  14   -0.2257688504
   N  15   -0.2177328362
   C  16    0.1917233567
   C  17    0.0596366303
   C  18    0.1259426320
   O  19   -0.2167355395
   C  20    0.1183584076
   C  21    0.1183584076
   C  22    0.1183584076
   C  23    0.1183584076
   C  24    0.0174431140
   C  25    0.0174431140
   C  26    0.0174431140


BOND ANGLES
   3    1    8   O3   C2  Nam    119.566
   3    1   14   O3   C2   O2    120.069
   8    1   14  Nam   C2   O2    120.365
   4    2    9   O3   C2  Nam    120.499
   4    2   13   O3   C2   O2    119.492
   9    2   13  Nam   C2   O2    120.009
   1    3    6   C2   O3  Car    120.216
   2    4    7   C2   O3  Car    119.886
  11    5   12  Car  Car  Car    119.863
  11    5   16  Car  Car   C3    120.069
  12    5   16  Car  Car   C3    120.069
   3    6   10   O3  Car  Car    119.716
   3    6   11   O3  Car  Car    119.639
  10    6   11  Car  Car  Car    120.645
   4    7   10   O3  Car  Car    120.329
   4    7   12   O3  Car  Car    119.310
  10    7   12  Car  Car  Car    120.361
   1    8   22   C2  Nam   C3    119.566
   1    8   23   C2  Nam   C3    120.365
  22    8   23   C3  Nam   C3    120.069
   2    9   20   C2  Nam   C3    119.923
   2    9   21   C2  Nam   C3    119.511
  20    9   21   C3  Nam   C3    120.566
   6   10    7  Car  Car  Car    119.571
   5   11    6  Car  Car  Car    119.492
   5   12    7  Car  Car  Car    120.069
  17   15   18   C3   N3   C3    134.794
   5   16   18  Car   C3   C3    120.069
   5   16   19  Car   C3   O3    119.782
  18   16   19   C3   C3   O3    120.150
  15   17   24   N3   C3   C3    119.699
  15   17   25   N3   C3   C3    119.487
  15   17   26   N3   C3   C3    164.772
  24   17   25   C3   C3   C3    120.815
  24   17   26   C3   C3   C3     45.073
  25   17   26   C3   C3   C3     75.742
  15   18   16   N3   C3   C3    120.069


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


CHIRAL ATOMS
  10    7   12    5      0.026