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(3R,4R)-1-benzylpyrrolidin-1-ium-3,4-diol
(3R,4R)-1-benzylpyrrolidin-1-ium-3,4-diol ID: AN-31155
CAS:163439-82-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O[C@@H]1C[NH+](C[C@H]1O)Cc1ccccc1	7021490
FORMULA: C11H16NO2+
MASS: 194.2502
EXACT MASS: 194.1181038
TOTAL CHARGE: 1
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.1755     0.0000 
   N   3    2.5877     2.5876     0.0000 
   C   4    1.7820     2.5875     1.0000     0.0000 
   C   5    2.5877     1.7820     1.0000     1.6180     0.0000 
   C   6    1.0001     1.7820     1.6181     0.9999     1.6180     0.0000 
   C   7    1.7820     0.9999     1.6181     1.6180     1.0000     1.0000 
   C   8    3.5741     3.1962     1.0000     1.9754     1.4142     2.5876 
   C   9    4.0554     3.0921     1.7320     2.7181     1.5060     3.0608 
   C  10    5.0522     4.0101     2.6457     3.6456     2.5036     4.0554 
   C  11    3.7472     2.3210     2.0000     2.8235     1.2393     2.8220 
   C  12    5.6742     4.2926     3.4641     4.4471     3.0880     4.7031 
   C  13    4.5513     2.7807     3.0000     3.8025     2.1918     3.6928 
   C  14    5.4582     3.7752     3.6055     4.5123     2.9671     4.5513 
   H  15    3.1963     3.5739     0.9999     1.4142     1.9753     2.3495 
   H  16    1.5351     2.8880     1.6117     0.6201     2.1989     1.1202 
   H  17    2.2973     3.1853     1.1202     0.6201     2.0014     1.6116 
   H  18    3.1854     2.2972     1.1202     2.0014     0.6200     2.1990 
   H  19    2.8882     1.5351     1.6116     2.1989     0.6200     2.0014 
   H  20    0.9064     2.3794     1.8212     0.9064     2.1027     0.6200 
   H  21    2.3794     0.9063     1.8211     2.1026     0.9064     1.6153 
   H  22    3.6065     3.5879     1.0812     1.8679     1.8412     2.6728 
   H  23    4.1826     3.7672     1.5968     2.5356     1.9934     3.2017 
   H  24    0.6200     2.7929     2.8492     1.9172     3.0317     1.4158 
   H  25    2.0051     0.6200     3.0318     2.8491     2.3267     1.9172 
   H  26    5.3516     4.5048     2.8291     3.8148     2.8889     4.3521 
   H  27    3.1682     1.7229     1.7733     2.4367     0.8248     2.2803 
   H  28    6.2809     4.9085     4.0130     5.0060     3.6932     5.3039 
   H  29    4.5659     2.6016     3.3533     4.0553     2.4443     3.7934 
   H  30    5.9627     4.1631     4.2100     5.0997     3.5291     5.0848 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.3495     0.0000 
   C   9    2.4908     1.0000     0.0000 
   C  10    3.4794     1.7320     1.0000     0.0000 
   C  11    1.9964     1.7320     1.0000     1.7320     0.0000 
   C  12    3.9736     2.6457     1.7320     1.0000     2.0000     0.0000 
   C  13    2.7694     2.6457     1.7320     2.0000     1.0000     1.7320 
   C  14    3.6840     3.0000     2.0000     1.7320     1.7320     1.0000 
   H  15    2.5876     1.1755     2.1726     2.8464     2.7706     3.8000 
   H  16    2.0014     2.5639     3.3367     4.2555     3.4231     5.0665 
   H  17    2.1989     1.9112     2.8050     3.6422     3.1121     4.5256 
   H  18    1.6117     1.0107     0.8861     1.8846     0.8843     2.5130 
   H  19    1.1202     1.8274     1.5582     2.4840     0.8801     2.8738 
   H  20    1.6153     2.8209     3.4451     4.4169     3.3375     5.1401 
   H  21    0.6200     2.3112     2.1972     3.1389     1.5127     3.5127 
   H  22    2.6614     0.6200     1.5967     2.1829     2.3451     3.1512 
   H  23    2.9552     0.6200     1.0812     1.4155     2.0295     2.4059 
   H  24    2.3266     3.8491     4.4416     5.4246     4.2360     6.1105 
   H  25    1.4158     3.7315     3.6950     4.6245     2.9409     4.9106 
   H  26    3.8866     1.8396     1.4157     0.6200     2.2900     1.4158 
   H  27    1.3967     1.8397     1.4158     2.2901     0.6201     2.6200 
   H  28    4.5906     3.1407     2.2900     1.4158     2.6199     0.6200 
   H  29    2.8140     3.1408     2.2901     2.6200     1.4158     2.2901 
   H  30    4.1809     3.6200     2.6200     2.2901     2.2901     1.4158 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    3.7436     4.1709     0.0000 
   H  16    4.3907     5.1239     1.8275     0.0000 
   H  17    4.1110     4.7221     1.0108     0.8297     0.0000 
   H  18    1.8830     2.5124     1.9111     2.6163     2.2381     0.0000 
   H  19    1.6921     2.5701     2.5638     2.7509     2.6163     0.8297 
   H  20    4.2486     5.0686     2.3112     0.6569     1.3910     2.6295 
   H  21    2.1850     3.1304     2.8208     2.5596     2.6295     1.3910 
   H  22    3.2657     3.5889     0.6754     2.3804     1.6131     1.5701 
   H  23    2.8113     2.9561     1.4725     3.0975     2.3761     1.4998 
   H  24    5.0849     5.9627     3.2876     1.4801     2.3077     3.5993 
   H  25    3.3730     4.3715     3.9861     3.0318     3.4670     2.8775 
   H  26    2.6199     2.2900     2.8095     4.4013     3.7099     2.2755 
   H  27    1.4158     2.2901     2.6840     3.0028     2.8219     0.8313 
   H  28    2.2900     1.4157     4.2616     5.6231     5.0450     3.1072 
   H  29    0.6201     1.4158     4.1799     4.6114     4.4330     2.2733 
   H  30    1.4158     0.6200     4.7907     5.7066     5.3288     3.1065 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.5596     0.0000 
   H  21    0.6569     2.2248     0.0000 
   H  22    2.3447     2.7695     2.7448     0.0000 
   H  23    2.3281     3.4068     2.8687     0.7971     0.0000 
   H  24    3.4012     1.0286     2.9397     3.7849     4.4350     0.0000 
   H  25    2.1434     2.4419     1.4982     4.0754     4.3200     2.6173 
   H  26    2.9698     4.6460     3.6126     2.1355     1.3413     5.6707 
   H  27    0.2807     2.8330     0.8927     2.3980     2.2860     3.6817 
   H  28    3.4933     5.7255     4.1326     3.5955     2.8161     6.7064 
   H  29    1.8607     4.3843     2.1964     3.7574     3.3700     5.1355 
   H  30    3.0862     5.6214     3.6007     4.2079     3.5650     6.4872 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    5.1101     0.0000 
   H  27    2.3406     2.8059     0.0000 
   H  28    5.5257     1.6200     3.2400     0.0000 
   H  29    3.1462     3.2400     1.6200     2.8059     0.0000 
   H  30    4.7356     2.8059     2.8059     1.6199     1.6200     0.0000 




ATOMIC CHARGES
   O   1   -0.3837320223
   O   2   -0.3837320223
   N   3    0.2422811137
   C   4   -0.0021743866
   C   5   -0.0021743866
   C   6    0.1254801458
   C   7    0.1254801458
   C   8   -0.0057469005
   C   9   -0.0028987328
   C  10   -0.0535450566
   C  11   -0.0535450566
   C  12   -0.0613204951
   C  13   -0.0613204951
   C  14   -0.0617369616
   H  15    0.2038709064
   H  16    0.0840943037
   H  17    0.0840943037
   H  18    0.0840943037
   H  19    0.0840943037
   H  20    0.0675006667
   H  21    0.0675006667
   H  22    0.0867122193
   H  23    0.0867122193
   H  24    0.2101461919
   H  25    0.2101461919
   H  26    0.0622114367
   H  27    0.0622114367
   H  28    0.0617687929
   H  29    0.0617687929
   H  30    0.0617583743


BOND ANGLES
   6    1   24   C3   O3   HO    119.998
   7    2   25   C3   O3   HO    120.009
   4    3    5   C3  N3+   C3    107.995
   4    3    8   C3  N3+   C3    162.005
   4    3   15   C3  N3+   HC     90.004
   5    3    8   C3  N3+   C3     90.000
   5    3   15   C3  N3+   HC    162.001
   8    3   15   C3  N3+   HC     72.001
   3    4    6  N3+   C3   C3    108.006
   3    4   16  N3+   C3   HC    167.992
   3    4   17  N3+   C3   HC     84.000
   6    4   16   C3   C3   HC     84.002
   6    4   17   C3   C3   HC    167.994
  16    4   17   HC   C3   HC     83.992
   3    5    7  N3+   C3   C3    108.002
   3    5   18  N3+   C3   HC     84.001
   3    5   19  N3+   C3   HC    167.999
   7    5   18   C3   C3   HC    167.997
   7    5   19   C3   C3   HC     83.999
  18    5   19   HC   C3   HC     83.998
   1    6    4   O3   C3   C3    126.003
   1    6    7   O3   C3   C3    125.996
   1    6   20   O3   C3   HC     62.997
   4    6    7   C3   C3   C3    108.001
   4    6   20   C3   C3   HC     63.006
   7    6   20   C3   C3   HC    171.006
   2    7    5   O3   C3   C3    126.001
   2    7    6   O3   C3   C3    126.002
   2    7   21   O3   C3   HC     63.002
   5    7    6   C3   C3   C3    107.997
   5    7   21   C3   C3   HC     62.999
   6    7   21   C3   C3   HC    170.996
   3    8    9  N3+   C3  Car    120.001
   3    8   22  N3+   C3   HC     79.995
   3    8   23  N3+   C3   HC    160.002
   9    8   22  Car   C3   HC    160.004
   9    8   23  Car   C3   HC     79.997
  22    8   23   HC   C3   HC     80.007
   8    9   10   C3  Car  Car    120.001
   8    9   11   C3  Car  Car    120.001
  10    9   11  Car  Car  Car    119.999
   9   10   12  Car  Car  Car    120.001
   9   10   26  Car  Car   HC    119.998
  12   10   26  Car  Car   HC    120.002
   9   11   13  Car  Car  Car    120.001
   9   11   27  Car  Car   HC    120.002
  13   11   27  Car  Car   HC    119.997
  10   12   14  Car  Car  Car    120.001
  10   12   28  Car  Car   HC    120.002
  14   12   28  Car  Car   HC    119.998
  11   13   14  Car  Car  Car    120.001
  11   13   29  Car  Car   HC    119.997
  14   13   29  Car  Car   HC    120.002
  12   14   13  Car  Car  Car    119.999
  12   14   30  Car  Car   HC    120.001
  13   14   30  Car  Car   HC    120.001


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


CHIRAL ATOMS
  29   13   14   30      0.026
  29   13   14   30      0.026
  29   13   14   30      0.026