Sign In Join Free

Products Information

2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide
2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide ID: AN-23562
CAS:56-75-7
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:ClC(Cl)C(=O)N[C@@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)CO	5959
FORMULA: C11H12Cl2N2O5
MASS: 323.1294
EXACT MASS: 322.0123269
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    1.7320     0.0000 
   O   3    4.5826     3.4641     0.0000 
   O   4    3.0000     3.4641     3.4641     0.0000 
   O   5    2.0000     2.6457     3.6055     1.0000     0.0000 
   O   6    8.7178     8.1854     5.0000     6.0828     6.9282     0.0000 
   O   7    8.1853     8.0000     5.2915     5.2915     6.2450     1.7321 
   N   8    2.6457     2.0000     2.0000     2.0000     1.7320     6.2450 
   N   9    7.9372     7.5498     4.5826     5.1961     6.0827     1.0001 
   C  10    3.4641     3.0000     1.7321     1.7320     2.0000     5.2915 
   C  11    4.3589     3.6055     1.0001     2.6457     2.9999     4.5826 
   C  12    5.1961     4.5826     1.7321     2.9999     3.6055     3.6056 
   C  13    3.6055     3.6055     2.6458     1.0000     1.7320     5.1962 
   C  14    6.0828     5.2915     2.0000     4.0000     4.5826     3.0000 
   C  15    5.2915     5.0000     2.6458     2.6457     3.4641     3.4641 
   C  16    1.7320     1.7320     3.0000     1.7320     1.0000     7.0000 
   C  17    6.9282     6.2450     3.0000     4.5826     5.2915     2.0000 
   C  18    6.2450     6.0000     3.4641     3.4641     4.3589     2.6458 
   C  19    7.0000     6.5574     3.6056     4.3589     5.1961     1.7321 
   C  20    1.0000     1.0000     3.6056     2.6457     1.7320     7.9373 
   H  21    2.9435     2.7431     2.2901     1.2347     1.3800     5.7745 
   H  22    3.8787     3.0074     0.8744     2.6008     2.7430     5.1927 
   H  23    4.1712     4.0023     2.4060     1.5967     2.3450     4.5869 
   H  24    4.0023     4.1712     3.1512     1.0812     2.0295     5.0181 
   H  25    2.8292     1.7733     1.7732     2.6200     2.2901     6.4222 
   H  26    6.1647     5.2100     1.7732     4.3433     4.8212     3.3533 
   H  27    4.8399     4.7206     2.8292     2.0699     2.9435     4.0130 
   H  28    5.1927     4.0130     0.6200     4.0130     4.2100     4.7206 
   H  29    7.4716     6.7056     3.3533     5.1927     5.8808     1.7732 
   H  30    6.4222     6.3328     4.0130     3.5191     4.4726     2.8292 
   H  31    3.3533     4.0130     4.0131     0.6201     1.4158     6.1648 
   H  32    0.8743     0.8743     4.0601     3.2380     2.2901     8.5255 

              O   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    6.0000     0.0000 
   N   9    1.0000     5.5678     0.0000 
   C  10    5.0000     1.0000     4.5826     0.0000 
   C  11    4.5826     1.7320     4.0000     1.0000     0.0000 
   C  12    3.6055     2.6457     3.0000     1.7320     1.0000     0.0000 
   C  13    4.5826     1.7320     4.3589     1.0000     1.7320     2.0000 
   C  14    3.4641     3.4641     2.6458     2.6458     1.7321     1.0001 
   C  15    3.0000     3.0000     2.6457     2.0000     1.7320     1.0000 
   C  16    6.5574     1.0000     6.2450     1.7320     2.6457     3.4641 
   C  17    2.6458     4.3589     1.7321     3.4641     2.6458     1.7321 
   C  18    2.0000     4.0000     1.7320     3.0000     2.6457     1.7320 
   C  19    1.7320     4.5826     1.0000     3.6055     3.0000     2.0000 
   C  20    7.5498     1.7320     7.2111     2.6457     3.4641     4.3589 
   H  21    5.3371     0.8743     5.0104     0.6200     1.6199     2.2900 
   H  22    5.1927     1.2346     4.6200     0.8743     0.6200     1.6200 
   H  23    4.0522     2.0295     3.7689     1.0812     1.4155     1.4332 
   H  24    4.2191     2.3450     4.1189     1.5967     2.1828     2.1943 
   H  25    6.3328     0.6201     5.8193     1.4158     1.8397     2.8292 
   H  26    4.0130     3.5192     3.1408     2.8292     1.8397     1.4158 
   H  27    3.3533     2.7431     3.1407     1.7732     1.8396     1.4157 
   H  28    5.2100     2.6200     4.4187     2.2901     1.4158     1.8397 
   H  29    2.8292     4.8708     1.8397     4.0130     3.1408     2.2901 
   H  30    1.7732     4.3433     1.8396     3.3533     3.1407     2.2900 
   H  31    5.2100     2.6200     5.2330     2.2901     3.1408     3.3533 
   H  32    8.1660     2.2901     7.8144     3.2380     4.0130     4.9340 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0000     0.0000 
   C  15    1.7320     1.7321     0.0000 
   C  16    2.0000     4.3589     3.6055     0.0000 
   C  17    3.6056     1.0000     2.0000     5.1962     0.0000 
   C  18    2.6457     2.0000     1.0000     4.5826     1.7321     0.0000 
   C  19    3.4641     1.7321     1.7320     5.2915     1.0001     1.0000 
   C  20    3.0000     5.1962     4.5826     1.0000     6.0828     5.5678 
   H  21    0.8743     3.2380     2.3716     1.2347     4.0130     3.3533 
   H  22    1.8396     2.2901     2.2901     2.2145     3.2380     3.2380 
   H  23    0.6199     2.4267     1.1267     2.5068     2.9899     2.0784 
   H  24    0.6199     3.1671     1.6278     2.5068     3.6167     2.3875 
   H  25    2.2901     3.5191     3.3533     1.4158     4.4726     4.3433 
   H  26    3.3533     0.6200     2.2901     4.4726     1.4158     2.6200 
   H  27    1.2347     2.2901     0.6200     3.2069     2.6200     1.4158 
   H  28    3.1408     1.7732     2.8292     3.6200     2.7431     3.5192 
   H  29    4.2100     1.4158     2.6200     5.7415     0.6200     2.2901 
   H  30    2.8292     2.6200     1.4158     4.8212     2.2901     0.6200 
   H  31    1.4158     4.3434     2.8292     2.2901     4.8213     3.5192 
   H  32    3.6200     5.7415     5.1927     1.6200     6.6486     6.1810 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.2450     0.0000 
   H  21    4.0601     2.2146     0.0000 
   H  22    3.6200     2.9435     1.4157     0.0000 
   H  23    2.8556     3.4977     1.2868     1.7254     0.0000 
   H  24    3.3038     3.4977     1.4766     2.3954     0.7970     0.0000 
   H  25    4.8212     1.8397     1.4674     1.2346     2.4960     2.9097 
   H  26    2.2901     5.2330     3.4457     2.2901     2.8284     3.6051 
   H  27    2.2900     4.2029     2.0000     2.2900     0.7185     1.0202 
   H  28    3.4849     4.2100     2.8736     1.4674     2.8161     3.5955 
   H  29    1.4158     6.6018     4.5801     3.7058     3.5974     4.2354 
   H  30    1.4157     5.8193     3.6200     3.7058     2.3361     2.4458 
   H  31    4.4726     3.1408     1.8397     3.1644     1.9203     1.2046 
   H  32    6.8428     0.6200     2.8292     3.4641     4.1142     4.1142 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.4641     0.0000 
   H  27    3.1864     2.8059     0.0000 
   H  28    2.3715     1.3800     3.1269     0.0000 
   H  29    4.9340     1.6200     3.2400     3.0000     0.0000 
   H  30    4.7432     3.2400     1.6200     4.1077     2.8059     0.0000 
   H  31    3.2401     4.7432     2.2146     4.5380     5.4400     3.4641 
   H  32    2.2901     5.7415     4.8212     4.6468     7.1535     6.4384 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    3.7058     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0944904813
  Cl   2   -0.0944904813
   O   3   -0.3852592850
   O   4   -0.3930857648
   O   5   -0.2728644715
   O   6   -0.5760392989
   O   7    0.0414409357
   N   8   -0.3052444043
   N   9    0.0795919766
   C  10    0.0762065607
   C  11    0.1005685722
   C  12   -0.0168975448
   C  13    0.0652852780
   C  14   -0.0496559289
   C  15   -0.0496559289
   C  16    0.2461585253
   C  17    0.0159227719
   C  18    0.0159227719
   C  19    0.2731671744
   C  20    0.1829810166
   H  21    0.0549843025
   H  22    0.0662855172
   H  23    0.0576410843
   H  24    0.0576410843
   H  25    0.1492349953
   H  26    0.0623203590
   H  27    0.0623203590
   H  28    0.2103135312
   H  29    0.0685263189
   H  30    0.0685263189
   H  31    0.2094771237
   H  32    0.0731670121


BOND ANGLES
  11    3   28   C3   O3   HO    120.000
  13    4   31   C3   O3   HO    120.002
  10    8   16   C3  Nam   C2    120.001
  10    8   25   C3  Nam   HC    119.997
  16    8   25   C2  Nam   HC    120.002
   6    9    7   O-  Ntr   O2    120.001
   6    9   19   O-  Ntr  Car    119.998
   7    9   19   O2  Ntr  Car    120.001
   8   10   11  Nam   C3   C3    120.001
   8   10   13  Nam   C3   C3    120.001
   8   10   21  Nam   C3   HC     59.998
  11   10   13   C3   C3   C3    119.999
  11   10   21   C3   C3   HC    179.974
  13   10   21   C3   C3   HC     60.002
   3   11   10   O3   C3   C3    120.001
   3   11   12   O3   C3  Car    119.998
   3   11   22   O3   C3   HC     60.002
  10   11   12   C3   C3  Car    120.001
  10   11   22   C3   C3   HC     59.999
  12   11   22  Car   C3   HC    179.974
  11   12   14   C3  Car  Car    119.998
  11   12   15   C3  Car  Car    120.001
  14   12   15  Car  Car  Car    120.001
   4   13   10   O3   C3   C3    119.999
   4   13   23   O3   C3   HC    160.002
   4   13   24   O3   C3   HC     80.000
  10   13   23   C3   C3   HC     80.000
  10   13   24   C3   C3   HC    160.002
  23   13   24   HC   C3   HC     80.002
  12   14   17  Car  Car  Car    119.998
  12   14   26  Car  Car   HC    120.000
  17   14   26  Car  Car   HC    120.002
  12   15   18  Car  Car  Car    120.001
  12   15   27  Car  Car   HC    119.998
  18   15   27  Car  Car   HC    120.002
   5   16    8   O2   C2  Nam    119.999
   5   16   20   O2   C2   C3    120.001
   8   16   20  Nam   C2   C3    120.001
  14   17   19  Car  Car  Car    119.998
  14   17   29  Car  Car   HC    120.002
  19   17   29  Car  Car   HC    120.000
  15   18   19  Car  Car  Car    120.001
  15   18   30  Car  Car   HC    120.002
  19   18   30  Car  Car   HC    119.998
   9   19   17  Ntr  Car  Car    119.998
   9   19   18  Ntr  Car  Car    120.001
  17   19   18  Car  Car  Car    120.001
   1   20    2   Cl   C3   Cl    119.999
   1   20   16   Cl   C3   C2    120.001
   1   20   32   Cl   C3   HC     59.999
   2   20   16   Cl   C3   C2    120.001
   2   20   32   Cl   C3   HC     59.999
  16   20   32   C2   C3   HC    179.974


TORSION ANGLES
  10   11    3   28    179.974
  12   11    3   28      0.026
  22   11    3   28    179.974
  31    4   13   10    179.974
  31    4   13   23      0.026
  31    4   13   24      0.026
  11   10    8   16    179.974
  11   10    8   25      0.026
  13   10    8   16      0.026
  13   10    8   25    179.974
  21   10    8   16      0.026
  21   10    8   25    179.974
  10    8   16    5      0.026
  10    8   16   20    179.974
  25    8   16    5    179.974
  25    8   16   20      0.026
   6    9   19   17      0.026
   6    9   19   18    179.974
   7    9   19   17    179.974
   7    9   19   18      0.026
   8   10   11    3      0.026
   8   10   11   12    179.974
   8   10   11   22      0.026
  13   10   11    3    179.974
  13   10   11   12      0.026
  13   10   11   22    179.974
  21   10   11    3      0.026
  21   10   11   12    179.974
  21   10   11   22      0.026
   8   10   13    4      0.026
   8   10   13   23    179.974
   8   10   13   24    179.974
  11   10   13    4    179.974
  11   10   13   23      0.026
  11   10   13   24      0.026
  21   10   13    4      0.026
  21   10   13   23    179.974
  21   10   13   24    179.974
   3   11   12   14      0.026
   3   11   12   15    179.974
  10   11   12   14    179.974
  10   11   12   15      0.026
  22   11   12   14    180.000
  22   11   12   15    180.000
  11   12   14   17    179.974
  11   12   14   26      0.026
  15   12   14   17      0.026
  15   12   14   26    179.974
  11   12   15   18    179.974
  11   12   15   27      0.026
  14   12   15   18      0.026
  14   12   15   27    179.974
  12   14   17   19      0.026
  12   14   17   29    179.974
  26   14   17   19    179.974
  26   14   17   29      0.026
  12   15   18   19      0.026
  12   15   18   30    179.974
  27   15   18   19    179.974
  27   15   18   30      0.026
   5   16   20    1      0.026
   5   16   20    2    179.974
   5   16   20   32    180.000
   8   16   20    1    179.974
   8   16   20    2      0.026
   8   16   20   32    180.000
  14   17   19    9    179.974
  14   17   19   18      0.026
  29   17   19    9      0.026
  29   17   19   18    179.974
  15   18   19    9    179.974
  15   18   19   17      0.026
  30   18   19    9      0.026
  30   18   19   17    179.974


CHIRAL ATOMS
  30   18   19   17    179.974
  30   18   19   17    179.974