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Products Information


ID: AN-40215
CAS:56293-29-9
Supplier:AN PharmaTech Co Ltd

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SMILES:N12[C@@H]([C@@H]3C[C@@H]([C@@H]4NCCCC4=C3)C1)CCCC2	162147
FORMULA: C15H24N2
MASS: 232.3645
EXACT MASS: 232.1939488
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    4.3146     0.0000 
   C   3    2.5164     2.6785     0.0000 
   C   4    2.6172     3.6475     1.0001     0.0000 
   C   5    1.0000     4.5058     2.1858     1.9176     0.0000 
   C   6    3.7879     4.3275     2.0063     1.2281     2.9686     0.0000 
   C   7    4.1014     1.0416     1.9753     2.8458     4.0605     3.3623 
   C   8    1.0000     3.3500     1.9993     2.4765     1.6180     3.7044 
   C   9    4.9485     1.7760     2.5876     3.2527     4.7687     3.4118 
   C  10    1.7761     5.5239     3.0730     2.5350     1.0416     3.3013 
   C  11    4.8599     2.6082     2.3494     2.7255     4.4821     2.5863 
   C  12    1.0417     5.1984     3.5581     3.6043     1.7761     4.7279 
   C  13    2.0693     6.2516     3.9765     3.5442     1.8001     4.3424 
   C  14    1.8001     6.1094     4.1751     3.9832     2.0693     4.9620 
   C  15    5.8719     2.0693     3.5994     4.2940     5.7654     4.4070 
   C  16    6.0426     1.8001     4.0436     4.8769     6.1058     5.1917 
   C  17    5.3411     1.0416     3.6662     4.6044     5.5470     5.1580 
   H  18    2.7322     1.8808     0.8500     1.8501     2.6992     2.7816 
   H  19    2.9769     4.4818     1.8501     0.8500     2.0771     0.9703 
   H  20    1.8500     4.8279     2.2426     1.5979     0.8500     2.3833 
   H  21    3.9201     4.9197     2.4860     1.5717     3.0109     0.6200 
   H  22    4.3354     4.3295     2.3138     1.7253     3.5566     0.6199 
   H  23    3.4464     0.9479     1.7606     2.7500     3.5702     3.5485 
   H  24    1.6102     2.8327     2.0251     2.7163     2.2021     3.9199 
   H  25    1.1154     3.6456     2.6071     3.0893     1.9976     4.3173 
   H  26    2.3902     6.0653     3.5334     2.8688     1.6387     3.4402 
   H  27    2.0633     5.3347     2.7553     2.0713     1.1173     2.7168 
   H  28    5.3927     3.1620     2.8768     3.1100     4.9470     2.7302 
   H  29    1.1173     4.8357     3.5026     3.7197     2.0634     4.9026 
   H  30    1.6387     5.6285     4.1461     4.2230     2.3901     5.3471 
   H  31    2.5786     6.8287     4.5934     4.1595     2.4124     4.9251 
   H  32    2.5711     6.6038     4.1901     3.6216     2.0980     4.2628 
   H  33    2.0980     6.3153     4.5815     4.4859     2.5711     5.5135 
   H  34    2.4124     6.7255     4.7317     4.4647     2.5786     5.3711 
   H  35    6.0646     2.5711     3.6711     4.2442     5.8569     4.1839 
   H  36    6.4894     2.5785     4.2141     4.8856     6.3837     4.9290 
   H  37    3.9349     0.6201     2.6594     3.6582     4.2470     4.4862 
   H  38    6.6131     2.4124     4.5236     5.3035     6.6311     5.5040 
   H  39    6.4103     2.0980     4.5473     5.4177     6.5479     5.7861 
   H  40    5.8936     1.6387     4.2850     5.2244     6.1392     5.7620 
   H  41    5.1766     1.1174     3.7804     4.7588     5.4918     5.4362 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.2459     0.0000 
   C   9    1.0000     4.1586     0.0000 
   C  10    5.0165     2.6083     5.6503     0.0000 
   C  11    1.6180     4.2237     1.0000     5.2450     0.0000 
   C  12    5.0848     1.8588     5.9617     2.0693     5.9003     0.0000 
   C  13    5.8576     3.0556     6.5635     1.0416     6.2255     1.8002 
   C  14    5.8871     2.7661     6.7008     1.8001     6.5141     1.0416 
   C  15    1.7761     5.0206     1.0416     6.6710     1.8588     6.8606 
   C  16    2.0693     5.1081     1.8001     7.0791     2.7661     6.9659 
   C  17    1.8002     4.3650     2.0693     6.5629     3.0556     6.1995 
   H  18    1.3812     1.9376     2.2288     3.6851     2.3389     3.7350 
   H  19    3.6384     3.0855     3.9310     2.3313     3.2592     3.8530 
   H  20    4.2163     2.3592     4.7778     0.9480     4.3199     2.5467 
   H  21    3.9698     3.9882     4.0303     3.1417     3.1884     4.7864 
   H  22    3.3135     4.1633     3.1812     3.9209     2.2614     5.3002 
   H  23    0.8500     2.5227     1.8500     4.5816     2.3591     4.3811 
   H  24    2.8728     0.6200     3.8355     3.2135     4.0383     2.3784 
   H  25    3.6896     0.6200     4.6403     2.8843     4.7801     1.6237 
   H  26    5.5019     3.2259     6.0754     0.6200     5.5932     2.5786 
   H  27    4.7293     2.7252     5.2811     0.6200     4.7964     2.5712 
   H  28    2.2091     4.8012     1.4376     5.6449     0.6201     6.4343 
   H  29    4.8342     1.5995     5.7575     2.5712     5.7988     0.6200 
   H  30    5.5928     2.3469     6.4962     2.5785     6.4783     0.6199 
   H  31    6.4625     3.5778     7.1796     1.6387     6.8453     2.0981 
   H  32    6.1281     3.5247     6.7670     1.1173     6.3435     2.4124 
   H  33    6.1878     2.9748     7.0464     2.4123     6.9308     1.1172 
   H  34    6.4839     3.3850     7.2799     2.0981     7.0559     1.6387 
   H  35    2.0633     5.2727     1.1173     6.7073     1.5995     7.0790 
   H  36    2.3901     5.6306     1.6386     7.2838     2.3469     7.4745 
   H  37    1.4559     2.9438     2.3300     5.2838     3.0736     4.7576 
   H  38    2.5712     5.6929     2.0980     7.5844     2.9748     7.5517 
   H  39    2.5786     5.4479     2.4123     7.5424     3.3849     7.2938 
   H  40    2.4124     4.9066     2.5786     7.1611     3.5777     6.7205 
   H  41    2.0981     4.1810     2.5712     6.5260     3.5247     5.9691 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0417     0.0000 
   C  15    7.5648     7.6497     0.0000 
   C  16    7.8935     7.8427     1.0416     0.0000 
   C  17    7.2921     7.1302     1.8001     1.0417     0.0000 
   H  18    4.4886     4.5093     3.1414     3.4068     2.9016     0.0000 
   H  19    3.3722     4.0136     4.9669     5.6280     5.4192     2.7000 
   H  20    1.9818     2.5962     5.8102     6.2854     5.8521     2.9506 
   H  21    4.1639     4.8890     5.0203     5.8116     5.7682     3.3024 
   H  22    4.9621     5.5700     4.1190     4.9812     5.0703     2.9911 
   H  23    5.3320     5.2465     2.5467     2.5962     1.9818     0.9379 
   H  24    3.6735     3.3383     4.6247     4.6193     3.8224     1.6994 
   H  25    3.1317     2.6356     5.4478     5.4381     4.6178     2.4567 
   H  26    1.1173     2.0981     7.1082     7.5708     7.0994     4.2040 
   H  27    1.6387     2.4124     6.3158     6.7984     6.3613     3.4597 
   H  28    6.6499     7.0015     2.0436     3.0471     3.4952     2.9430 
   H  29    2.4124     1.6387     6.6044     6.6262     5.8069     3.5367 
   H  30    2.0980     1.1172     7.3674     7.4156     6.6042     4.2679 
   H  31    0.6200     1.1174     8.1776     8.4900     7.8671     5.0891 
   H  32    0.6200     1.6387     7.7883     8.1870     7.6450     4.7857 
   H  33    1.6387     0.6200     7.9621     8.0826     7.3139     4.8268 
   H  34    1.1174     0.6201     8.2402     8.4524     7.7481     5.1037 
   H  35    7.6440     7.8109     0.6200     1.6387     2.4124     3.3457 
   H  36    8.1827     8.2689     0.6200     1.1173     2.0981     3.7600 
   H  37    5.9362     5.7078     2.6893     2.3593     1.4558     1.8117 
   H  38    8.4264     8.4117     1.1173     0.6200     1.6388     3.9398 
   H  39    8.3191     8.2067     1.6387     0.6200     1.1173     3.8573 
   H  40    7.8699     7.6718     2.0980     1.1173     0.6200     3.5131 
   H  41    7.1858     6.9378     2.4124     1.6388     0.6200     2.9603 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.4218     0.0000 
   H  21    0.9432     2.2984     0.0000 
   H  22    1.5901     2.9997     1.0299     0.0000 
   H  23    3.5955     3.8803     4.1135     3.6445     0.0000 
   H  24    3.4258     2.8879     4.2793     4.3126     2.0823     0.0000 
   H  25    3.6675     2.8102     4.5830     4.7824     2.9076     0.8257 
   H  26    2.4873     1.2980     3.1711     4.0548     5.1186     3.8281 
   H  27    1.7484     0.5132     2.5273     3.3365     4.3868     3.2894 
   H  28    3.5259     4.7041     3.2889     2.2844     2.9739     4.6410 
   H  29    4.0915     2.8961     5.0346     5.4429     4.0781     2.0074 
   H  30    4.4670     3.1398     5.3974     5.9201     4.8549     2.7968 
   H  31    3.9557     2.5859     4.7143     5.5450     5.9179     4.1881 
   H  32    3.3036     2.0240     4.0003     4.8792     5.6677     4.1445 
   H  33    4.5782     3.1719     5.4701     6.1142     5.4958     3.4916 
   H  34    4.4068     2.9878     5.2394     5.9871     5.8567     3.9583 
   H  35    4.8416     5.8113     4.7810     3.8239     2.8961     4.9324 
   H  36    5.5348     6.4162     5.5347     4.5976     3.1398     5.2218 
   H  37    4.5075     4.6669     5.0499     4.5702     0.9377     2.3796 
   H  38    6.0177     6.7636     6.1204     5.2332     3.1720     5.2180 
   H  39    6.1883     6.7795     6.4060     5.5913     2.9877     4.9215 
   H  40    6.0381     6.4633     6.3747     5.6547     2.5860     4.3434 
   H  41    5.5964     5.8814     6.0325     5.4116     2.0241     3.6002 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.5016     0.0000 
   H  27    3.1115     0.7983     0.0000 
   H  28    5.3691     5.9468     5.1581     0.0000 
   H  29    1.1906     3.1220     3.0089     6.3616     0.0000 
   H  30    1.9866     3.0274     3.1219     7.0223     0.7983     0.0000 
   H  31    3.5829     1.5714     2.2090     7.2671     2.7159     2.2317 
   H  32    3.6668     0.8294     1.5715     6.7233     3.0193     2.7157 
   H  33    2.7163     2.7158     3.0193     7.4418     1.5714     0.8294 
   H  34    3.2495     2.2318     2.7158     7.5255     2.2091     1.5715 
   H  35    5.7441     7.1032     6.3052     1.6078     6.8707     7.6125 
   H  36    6.0465     7.7139     6.9198     2.4054     7.2095     7.9764 
   H  37    3.1649     5.8531     5.1605     3.6581     4.3528     5.1505 
   H  38    6.0397     8.0569     7.2750     3.1392     7.2254     8.0119 
   H  39    5.7247     8.0534     7.2925     3.6632     6.9150     7.7111 
   H  40    5.1190     7.7040     6.9713     3.9691     6.3013     7.0996 
   H  41    4.3569     7.0885     6.3815     4.0087     5.5322     6.3298 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7982     0.0000 
   H  33    1.5715     2.2090     0.0000 
   H  34    0.8295     1.5715     0.7983     0.0000 
   H  35    8.2622     7.8204     8.1626     8.3856     0.0000 
   H  36    8.7961     8.4009     8.5779     8.8600     0.7982     0.0000 
   H  37    6.4926     6.3314     5.8690     6.3274     3.1840     3.1936 
   H  38    9.0288     8.6977     8.6673     9.0178     1.5715     0.8295 
   H  39    8.9055     8.6410     8.4101     8.8221     2.2090     1.5715 
   H  40    8.4378     8.2362     7.8298     8.2912     2.7158     2.2318 
   H  41    7.7401     7.5796     7.0726     7.5578     3.0193     2.7158 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    2.9787     0.0000 
   H  39    2.5700     0.7983     0.0000 
   H  40    1.9647     1.5715     0.8294     0.0000 
   H  41    1.2498     2.2091     1.5715     0.7983     0.0000 



ATOMIC CHARGES
   N   1   -0.2985095477
   N   2   -0.3092960078
   C   3   -0.0084438445
   C   4   -0.0066399621
   C   5    0.0166739915
   C   6   -0.0395999390
   C   7    0.0328833956
   C   8    0.0037510488
   C   9   -0.0559891031
   C  10   -0.0367528809
   C  11   -0.0787001191
   C  12   -0.0008019620
   C  13   -0.0504670764
   C  14   -0.0401436373
   C  15   -0.0291078446
   C  16   -0.0366848822
   C  17   -0.0032747069
   H  18    0.0331539568
   H  19    0.0358270940
   H  20    0.0468186218
   H  21    0.0275024461
   H  22    0.0275024461
   H  23    0.0509848448
   H  24    0.0429894642
   H  25    0.0429894642
   H  26    0.0280479966
   H  27    0.0280479966
   H  28    0.0575394351
   H  29    0.0426584660
   H  30    0.0426584660
   H  31    0.0266166151
   H  32    0.0266166151
   H  33    0.0277566268
   H  34    0.0277566268
   H  35    0.0310881205
   H  36    0.0310881205
   H  37    0.1225065341
   H  38    0.0280520983
   H  39    0.0280520983
   H  40    0.0424244619
   H  41    0.0424244619


BOND ANGLES
   5    1    8   C3   N3   C3    107.996
   5    1   12   C3   N3   C3    120.885
   8    1   12   C3   N3   C3    131.119
   7    2   17   C3   N3   C3    119.565
   7    2   37   C3   N3   HC    120.226
  17    2   37   C3   N3   HC    120.209
   6    3    7   C3   C3   C3    115.223
   6    3    8   C3   C3   C3    135.276
   6    3   18   C3   C3   HC    151.222
   7    3    8   C3   C3   C3    109.501
   7    3   18   C3   C3   HC     35.999
   8    3   18   C3   C3   HC     73.502
   5    4    6   C3   C3   C3    140.362
   5    4   11   C3   C3   C2    149.256
   5    4   19   C3   C3   HC     88.501
   6    4   11   C3   C3   C2     70.382
   6    4   19   C3   C3   HC     51.861
  11    4   19   C2   C3   HC    122.244
   1    5    4   N3   C3   C3    124.503
   1    5   10   N3   C3   C3    120.880
   1    5   20   N3   C3   HC    179.974
   4    5   10   C3   C3   C3    114.617
   4    5   20   C3   C3   HC     55.498
  10    5   20   C3   C3   HC     59.119
   3    6    4   C3   C3   C3     23.083
   3    6   21   C3   C3   HC    135.376
   3    6   22   C3   C3   HC    112.302
   4    6   21   C3   C3   HC    112.293
   4    6   22   C3   C3   HC    135.385
  21    6   22   HC   C3   HC    112.322
   2    7    3   N3   C3   C3    122.119
   2    7    9   N3   C3   C2    120.878
   2    7   23   N3   C3   HC     59.120
   3    7    9   C3   C3   C2    117.003
   3    7   23   C3   C3   HC     62.999
   9    7   23   C2   C3   HC    179.974
   1    8    3   N3   C3   C3    109.504
   1    8   24   N3   C3   HC    166.995
   1    8   25   N3   C3   HC     83.501
   3    8   24   C3   C3   HC     83.502
   3    8   25   C3   C3   HC    166.996
  24    8   25   HC   C3   HC     83.494
   7    9   11   C3   C2   C2    107.993
   7    9   15   C3   C2   C3    120.885
  11    9   15   C2   C2   C3    131.122
   5   10   13   C3   C3   C3    119.561
   5   10   26   C3   C3   HC    160.290
   5   10   27   C3   C3   HC     80.145
  13   10   26   C3   C3   HC     80.149
  13   10   27   C3   C3   HC    160.294
  26   10   27   HC   C3   HC     80.145
   4   11    9   C3   C2   C2    113.247
   4   11   28   C3   C2   HC    123.379
   9   11   28   C2   C2   HC    123.374
   1   12   14   N3   C3   C3    119.557
   1   12   29   N3   C3   HC     80.145
   1   12   30   N3   C3   HC    160.296
  14   12   29   C3   C3   HC    160.298
  14   12   30   C3   C3   HC     80.147
  29   12   30   HC   C3   HC     80.151
  10   13   14   C3   C3   C3    119.558
  10   13   31   C3   C3   HC    160.292
  10   13   32   C3   C3   HC     80.148
  14   13   31   C3   C3   HC     80.151
  14   13   32   C3   C3   HC    160.294
  31   13   32   HC   C3   HC     80.144
  12   14   13   C3   C3   C3    119.560
  12   14   33   C3   C3   HC     80.143
  12   14   34   C3   C3   HC    160.295
  13   14   33   C3   C3   HC    160.297
  13   14   34   C3   C3   HC     80.145
  33   14   34   HC   C3   HC     80.152
   9   15   16   C2   C3   C3    119.559
   9   15   35   C2   C3   HC     80.145
   9   15   36   C2   C3   HC    160.288
  16   15   35   C3   C3   HC    160.296
  16   15   36   C3   C3   HC     80.153
  35   15   36   HC   C3   HC     80.143
  15   16   17   C3   C3   C3    119.560
  15   16   38   C3   C3   HC     80.149
  15   16   39   C3   C3   HC    160.297
  17   16   38   C3   C3   HC    160.291
  17   16   39   C3   C3   HC     80.143
  38   16   39   HC   C3   HC     80.148
   2   17   16   N3   C3   C3    119.553
   2   17   40   N3   C3   HC    160.300
   2   17   41   N3   C3   HC     80.152
  16   17   40   C3   C3   HC     80.147
  16   17   41   C3   C3   HC    160.295
  40   17   41   HC   C3   HC     80.148


TORSION ANGLES
   8    1    5    4      0.026
   8    1    5   10    179.974
   8    1    5   20    179.974
  12    1    5    4    179.974
  12    1    5   10      0.026
  12    1    5   20      0.026
   5    1    8    3      0.026
   5    1    8   24    179.974
   5    1    8   25    179.974
  12    1    8    3    179.974
  12    1    8   24      0.026
  12    1    8   25      0.026
   5    1   12   14      0.026
   5    1   12   29    179.974
   5    1   12   30    179.974
   8    1   12   14    179.974
   8    1   12   29      0.026
   8    1   12   30      0.026
  17    2    7    3    179.974
  17    2    7    9      0.026
  17    2    7   23    179.974
  37    2    7    3      0.026
  37    2    7    9    179.974
  37    2    7   23      0.026
   7    2   17   16      0.026
   7    2   17   40    179.974
   7    2   17   41    179.974
  37    2   17   16    179.974
  37    2   17   40      0.026
  37    2   17   41      0.026
   7    3    6    4    179.974
   7    3    6   21    179.974
   7    3    6   22      0.026
   8    3    6    4      0.026
   8    3    6   21      0.026
   8    3    6   22    179.974
  18    3    6    4    179.974
  18    3    6   21    179.974
  18    3    6   22      0.026
   6    3    7    2    179.974
   6    3    7    9      0.026
   6    3    7   23    179.974
   8    3    7    2      0.026
   8    3    7    9    179.974
   8    3    7   23      0.026
  18    3    7    2      0.026
  18    3    7    9    179.974
  18    3    7   23      0.026
   6    3    8    1      0.026
   6    3    8   24    179.974
   6    3    8   25    179.974
   7    3    8    1    179.974
   7    3    8   24      0.026
   7    3    8   25      0.026
  18    3    8    1    179.974
  18    3    8   24      0.026
  18    3    8   25      0.026
   6    4    5    1    179.974
   6    4    5   10      0.026
   6    4    5   20      0.026
  11    4    5    1      0.026
  11    4    5   10    179.974
  11    4    5   20    179.974
  19    4    5    1    179.974
  19    4    5   10      0.026
  19    4    5   20      0.026
   5    4    6    3    179.974
   5    4    6   21      0.026
   5    4    6   22    179.974
  11    4    6    3      0.026
  11    4    6   21    179.974
  11    4    6   22      0.026
  19    4    6    3    179.974
  19    4    6   21      0.026
  19    4    6   22    179.974
   5    4   11    9      0.026
   5    4   11   28    179.974
   6    4   11    9    179.974
   6    4   11   28      0.026
  19    4   11    9    179.974
  19    4   11   28      0.026
   1    5   10   13      0.026
   1    5   10   26    179.974
   1    5   10   27    179.974
   4    5   10   13    179.974
   4    5   10   26      0.026
   4    5   10   27      0.026
  20    5   10   13    179.974
  20    5   10   26      0.026
  20    5   10   27      0.026
   2    7    9   11    179.974
   2    7    9   15      0.026
   3    7    9   11      0.026
   3    7    9   15    179.974
  23    7    9   11    179.974
  23    7    9   15      0.026
   7    9   11    4      0.026
   7    9   11   28    179.974
  15    9   11    4    179.974
  15    9   11   28      0.026
   7    9   15   16      0.026
   7    9   15   35    179.974
   7    9   15   36    179.974
  11    9   15   16    179.974
  11    9   15   35      0.026
  11    9   15   36      0.026
   5   10   13   14      0.026
   5   10   13   31    179.974
   5   10   13   32    179.974
  26   10   13   14    179.974
  26   10   13   31      0.026
  26   10   13   32      0.026
  27   10   13   14    179.974
  27   10   13   31      0.026
  27   10   13   32      0.026
   1   12   14   13      0.026
   1   12   14   33    179.974
   1   12   14   34    179.974
  29   12   14   13    179.974
  29   12   14   33      0.026
  29   12   14   34      0.026
  30   12   14   13    179.974
  30   12   14   33      0.026
  30   12   14   34      0.026
  10   13   14   12      0.026
  10   13   14   33    179.974
  10   13   14   34    179.974
  31   13   14   12    179.974
  31   13   14   33      0.026
  31   13   14   34      0.026
  32   13   14   12    179.974
  32   13   14   33      0.026
  32   13   14   34      0.026
   9   15   16   17      0.026
   9   15   16   38    179.974
   9   15   16   39    179.974
  35   15   16   17    179.974
  35   15   16   38      0.026
  35   15   16   39      0.026
  36   15   16   17    179.974
  36   15   16   38      0.026
  36   15   16   39      0.026
  15   16   17    2      0.026
  15   16   17   40    179.974
  15   16   17   41    179.974
  38   16   17    2    179.974
  38   16   17   40      0.026
  38   16   17   41      0.026
  39   16   17    2    179.974
  39   16   17   40      0.026
  39   16   17   41      0.026


CHIRAL ATOMS
  39   16   17   41      0.026
  39   16   17   41      0.026
  39   16   17   41      0.026
  39   16   17   41      0.026
  39   16   17   41      0.026