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Products Information


ID: AN-40209
CAS:56279-27-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1CC23C4=C(C1)CCC(=O)C4=c1n(C2=C2N=CN=C2C=C3)cc[nH]1	6453315
FORMULA: C19H14N4O2
MASS: 330.3401
EXACT MASS: 330.1116757
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.7876     0.0000 
   N   3    4.0970     3.2241     0.0000 
   N   4    5.5472     2.3958     1.6117     0.0000 
   N   5    3.7235     5.4280     2.2317     3.6802     0.0000 
   N   6    2.6546     6.3323     3.4355     5.0316     1.6765     0.0000 
   C   7    2.6044     3.3905     1.7320     2.9792     2.7774     3.0869 
   C   8    3.3266     2.4781     2.0000     2.6955     3.6297     4.0852 
   C   9    3.1052     3.6908     1.0000     2.5576     1.9018     2.6620 
   C  10    1.6823     4.4229     2.4167     3.8794     2.5332     2.2851 
   C  11    2.8329     3.1018     2.9538     3.7309     4.2203     4.2828 
   C  12    4.2673     1.7070     1.7320     1.8227     3.8129     4.6266 
   C  13    1.7389     4.2611     3.4688     4.5827     4.0996     3.7052 
   C  14    1.5887     4.2373     2.6902     4.0196     3.0904     2.8061 
   C  15    3.7365     2.6411     3.5319     3.9201     5.0913     5.2651 
   C  16    4.5901     2.2452     1.0000     0.9941     3.2313     4.3545 
   C  17    1.0000     4.7945     3.2339     4.6073     3.3262     2.7205 
   C  18    4.5861     1.7069     3.4405     3.4060     5.3262     5.7815 
   C  19    2.9055     4.7282     1.7603     3.3655     1.0354     1.6788 
   C  20    4.7994     1.0000     2.7155     2.4344     4.7964     5.5182 
   C  21    1.1076     5.1718     3.0692     4.5906     2.6619     1.9018 
   C  22    2.0507     5.3818     2.7087     4.3177     1.6788     1.0354 
   C  23    4.8864     3.7891     0.9941     1.6094     2.1806     3.7141 
   C  24    5.7012     3.3891     1.6095     0.9941     3.1681     4.7043 
   C  25    3.6062     6.3566     3.2170     4.7088     1.0355     1.0355 
   H  26    2.1596     4.4419     2.0024     3.5604     1.9288     1.9603 
   H  27    1.3987     5.0326     2.8064     4.3476     2.3921     1.7726 
   H  28    1.4119     4.8621     4.0042     5.1816     4.3909     3.7581 
   H  29    2.1758     4.2612     3.9235     4.8955     4.7053     4.3156 
   H  30    1.5621     4.2712     3.1811     4.3845     3.7095     3.3286 
   H  31    3.4441     3.2572     3.9295     4.4697     5.2801     5.2573 
   H  32    4.2059     2.7576     4.1031     4.3519     5.7105     5.8649 
   H  33    4.7976     2.1317     4.0442     4.0127     5.8697     6.2205 
   H  34    5.2040     1.3663     3.7511     3.4455     5.7574     6.3181 
   H  35    0.6048     5.6837     3.6892     5.2044     3.1336     2.0669 
   H  36    4.9493     4.4070     1.4478     2.2072     1.8066     3.4436 
   H  37    6.0365     2.1197     2.2101     0.6200     4.2999     5.6410 
   H  38    6.2800     3.8010     2.2072     1.4478     3.5233     5.1283 
   H  39    4.1330     6.9009     3.7180     5.1428     1.4868     1.4867 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.0416     1.9761     1.4327     0.0000 
   C  11    1.4550     1.0416     2.4366     1.9989     0.0000 
   C  12    1.7320     1.0000     2.0000     2.7736     1.9679     0.0000 
   C  13    1.7375     1.9678     2.6644     1.5741     1.1709     2.9674 
   C  14    1.0416     1.7603     1.7760     0.5702     1.5286     2.6798 
   C  15    2.3209     1.5458     3.2294     2.9855     0.9922     2.1059 
   C  16    2.0000     1.7320     1.7320     2.9429     2.7736     1.0000 
   C  17    1.6346     2.3278     2.2785     0.8757     1.9199     3.2688 
   C  18    2.7013     1.7229     3.4251     3.5751     1.7532     1.7532 
   C  19    1.7760     2.6902     1.0416     1.5257     3.2002     3.0415 
   C  20    2.4846     1.5211     2.9501     3.4938     2.1058     0.9922 
   C  21    1.8001     2.7087     2.0693     0.7594     2.5675     3.5321 
   C  22    2.0693     3.0693     1.8001     1.2589     3.2514     3.6766 
   C  23    2.6955     2.9791     1.8227     3.2421     3.9473     2.5575 
   C  24    3.3000     3.3000     2.5962     4.0238     4.3342     2.5961 
   C  25    3.4126     4.3594     2.7053     2.8639     4.7757     4.6941 
   H  26    1.1267     2.1255     1.0076     0.6200     2.4140     2.7408 
   H  27    1.6429     2.5952     1.8082     0.6200     2.5675     3.3677 
   H  28    2.2781     2.5869     3.1402     1.8770     1.7609     3.5867 
   H  29    2.2197     2.2062     3.1922     2.1889     1.2155     3.1735 
   H  30    1.4559     1.8711     2.3299     1.1809     1.2719     2.8621 
   H  31    2.5155     1.9346     3.4895     2.9810     1.0612     2.6470 
   H  32    2.9409     2.1416     3.8436     3.5809     1.5822     2.5785 
   H  33    3.1762     2.2411     3.9692     3.9670     2.0192     2.3714 
   H  34    3.2312     2.2335     3.8706     4.1489     2.3713     2.0193 
   H  35    2.3593     3.2061     2.6892     1.3404     2.9022     4.0813 
   H  36    3.0068     3.4393     2.0432     3.3777     4.3537     3.1226 
   H  37    3.4394     3.0069     3.1227     4.3900     4.0097     2.0432 
   H  38    3.9139     3.9139     3.1773     4.6096     4.9503     3.1773 
   H  39    4.0260     4.9635     3.2867     3.4800     5.3955     5.2590 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0093     0.0000 
   C  15    2.0039     2.5199     0.0000 
   C  16    3.5897     3.0415     3.0785     0.0000 
   C  17    1.0108     0.5974     2.8790     3.6339     0.0000 
   C  18    2.8952     3.2053     0.9922     2.7401     3.6599     0.0000 
   C  19    3.0760     2.0694     4.0968     2.6798     2.3604     4.4102 
   C  20    3.2617     3.2659     1.7531     1.8747     3.8111     0.9920 
   C  21    1.8164     1.0417     3.5567     3.6766     0.8190     4.2395 
   C  22    2.7476     1.8002     4.2311     3.5321     1.8154     4.7532 
   C  23    4.4304     3.5940     4.4934     1.6117     4.0996     4.3091 
   C  24    5.0160     4.2917     4.6878     1.6095     4.8425     4.2921 
   C  25    4.4089     3.4302     5.7156     4.2080     3.4918     6.0818 
   H  26    2.1711     1.1625     3.3655     2.6940     1.4782     3.8242 
   H  27    1.9388     1.0496     3.5595     3.4514     0.9915     4.1865 
   H  28    0.6199     1.3782     2.4972     4.1875     1.0799     3.4368 
   H  29    0.6200     1.6204     1.7632     3.9159     1.6024     2.7358 
   H  30    0.3942     0.6199     2.2051     3.3913     0.6854     3.0249 
   H  31    1.7195     2.4531     0.6200     3.5855     2.6933     1.5822 
   H  32    2.4694     3.0942     0.6200     3.5739     3.4065     1.0612 
   H  33    3.0639     3.5399     1.0611     3.3600     3.9308     0.6200 
   H  34    3.5150     3.8033     1.5821     2.9357     4.2715     0.6200 
   H  35    1.9499     1.4558     3.8648     4.2805     0.9858     4.6327 
   H  36    4.7073     3.8006     4.9776     2.2100     4.2526     4.8637 
   H  37    4.9536     4.4788     4.0522     1.4479     5.0738     3.4037 
   H  38    5.6340     4.8965     5.2790     2.2072     5.4398     4.8376 
   H  39    5.0169     4.0446     6.3331     4.7171     4.0853     6.6842 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.9877     0.0000 
   C  21    1.8001     4.2298     0.0000 
   C  22    1.0416     4.5307     1.0416     0.0000 
   C  23    2.1808     3.4839     3.8052     3.2206     0.0000 
   C  24    3.1355     3.3534     4.6548     4.1648     0.9941     0.0000 
   C  25    1.6765     5.6550     2.7052     1.6764     3.2140     4.1979 
   H  26    0.9086     3.5815     1.0798     0.9495     2.7292     3.5769 
   H  27    1.5107     4.1111     0.2912     0.8241     3.5222     4.3826 
   H  28    3.4008     3.8645     1.8698     2.8916     4.9428     5.5770 
   H  29    3.6766     3.2809     2.4188     3.3665     4.9053     5.4175 
   H  30    2.6893     3.2739     1.4558     2.3594     4.1232     4.7556 
   H  31    4.2570     2.3712     3.4467     4.2394     4.9131     5.1901 
   H  32    4.7168     2.0192     4.1205     4.8331     5.0475     5.1745 
   H  33    4.9251     1.5821     4.5814     5.1858     4.9249     4.9090 
   H  34    4.8848     1.0611     4.8310     5.2980     4.5439     4.3921 
   H  35    2.3593     4.7194     0.6200     1.4559     4.4160     5.2737 
   H  36    2.0915     4.0715     3.8449     3.1168     0.6200     1.4479 
   H  37    3.9697     2.4118     5.1192     4.9032     2.2072     1.4479 
   H  38    3.6285     3.8769     5.2187     4.6684     1.4478     0.6200 
   H  39    2.2740     6.2301     3.2866     2.2739     3.5895     4.5466 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    2.3625     0.0000 
   H  27    2.5005     0.8062     0.0000 
   H  28    4.5670     2.4970     2.0692     0.0000 
   H  29    5.0289     2.7769     2.5545     0.7883     0.0000 
   H  30    4.0167     1.7824     1.5575     0.8232     1.0131     0.0000 
   H  31    5.8095     3.4485     3.5002     2.1037     1.3218     2.0092 
   H  32    6.3327     3.9792     4.1413     2.8859     2.1068     2.7224 
   H  33    6.5847     4.2800     4.5618     3.5396     2.7812     3.2622 
   H  34    6.5613     4.3579     4.7651     4.0530     3.3415     3.6423 
   H  35    3.0036     1.6972     0.8942     1.7973     2.4866     1.6657 
   H  36    2.8071     2.8053     3.5544     5.1752     5.2241     4.3711 
   H  37    5.3288     4.1142     4.8875     5.5652     5.2082     4.7915 
   H  38    4.5292     4.1388     4.9411     6.1918     6.0374     5.3698 
   H  39    0.6200     2.9824     3.0963     5.1551     5.6367     4.6259 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7855     0.0000 
   H  33    1.4877     0.7475     0.0000 
   H  34    2.1355     1.4878     0.7855     0.0000 
   H  35    3.6620     4.3877     4.9161     5.2398     0.0000 
   H  36    5.3579     5.5509     5.4743     5.1278     4.4327     0.0000 
   H  37    4.6367     4.4144     3.9805     3.3306     5.7261     2.7882 
   H  38    5.7926     5.7498     5.4495     4.8934     5.8349     1.7221 
   H  39    6.4294     6.9508     7.1942     7.1538     3.5375     3.1118 

              H  37      H  38      H  39
              ---------------------------------
   H  37    0.0000 
   H  38    1.7221     0.0000 
   H  39    5.7603     4.8138     0.0000 



ATOMIC CHARGES
   O   1   -0.2970226650
   O   2   -0.2919171846
   N   3   -0.3012955899
   N   4   -0.3454071705
   N   5   -0.2321215651
   N   6   -0.2338623139
   C   7    0.0640611948
   C   8   -0.0176050168
   C   9    0.0670984134
   C  10    0.0247746803
   C  11   -0.0568891561
   C  12    0.0625889334
   C  13    0.0276312778
   C  14   -0.0653468532
   C  15   -0.0237193714
   C  16    0.1265828052
   C  17    0.1388360599
   C  18    0.0142916495
   C  19    0.1117174414
   C  20    0.1672080143
   C  21   -0.0368424318
   C  22    0.0924025280
   C  23    0.0274376290
   C  24    0.0199587186
   C  25    0.1174410634
   H  26    0.0357090913
   H  27    0.0357090913
   H  28    0.0386969522
   H  29    0.0386969522
   H  30    0.0585318153
   H  31    0.0314399817
   H  32    0.0314399817
   H  33    0.0348173530
   H  34    0.0348173530
   H  35    0.0636636541
   H  36    0.0827905993
   H  37    0.1667731134
   H  38    0.0822083950
   H  39    0.1047045760


BOND ANGLES
   9    3   16   C2  Nar  Car    120.001
   9    3   23   C2  Nar  Car    132.150
  16    3   23  Car  Nar  Car    107.849
  16    4   24  Car  Nar  Car    108.102
  16    4   37  Car  Nar   HC    125.950
  24    4   37  Car  Nar   HC    125.948
  19    5   25   C2   N2   C2    108.102
  22    6   25   C2   N2   C2    108.098
   8    7    9   C2   C3   C2    119.999
   8    7   10   C2   C3   C3    150.887
   8    7   14   C2   C3   C2    119.115
   9    7   10   C2   C3   C3     89.114
   9    7   14   C2   C3   C2    120.886
  10    7   14   C3   C3   C2     31.772
   7    8   11   C3   C2   C2     90.886
   7    8   12   C3   C2   C2    120.001
  11    8   12   C2   C2   C2    149.114
   3    9    7  Nar   C2   C3    120.001
   3    9   19  Nar   C2   C2    119.114
   7    9   19   C3   C2   C2    120.885
   7   10   17   C3   C3   C2    116.716
   7   10   26   C3   C3   HC     81.095
   7   10   27   C3   C3   HC    162.198
  17   10   26   C2   C3   HC    162.189
  17   10   27   C2   C3   HC     81.086
  26   10   27   HC   C3   HC     81.103
   8   11   13   C2   C2   C3    125.491
   8   11   15   C2   C2   C3     98.910
  13   11   15   C3   C2   C3    135.599
   8   12   16   C2   C2  Car    120.001
   8   12   20   C2   C2   C2     99.549
  16   12   20  Car   C2   C2    140.451
  11   13   17   C2   C3   C2    123.109
  11   13   28   C2   C3   HC    157.921
  11   13   29   C2   C3   HC     78.963
  17   13   28   C2   C3   HC     78.970
  17   13   29   C2   C3   HC    157.928
  28   13   29   HC   C3   HC     78.958
   7   14   21   C3   C2   C2    119.552
   7   14   30   C3   C2   HC    120.229
  21   14   30   C2   C2   HC    120.219
  11   15   18   C2   C3   C3    124.137
  11   15   31   C2   C3   HC     78.620
  11   15   32   C2   C3   HC    157.238
  18   15   31   C3   C3   HC    157.244
  18   15   32   C3   C3   HC     78.625
  31   15   32   HC   C3   HC     78.619
   3   16    4  Nar  Car  Nar    107.852
   3   16   12  Nar  Car   C2    119.999
   4   16   12  Nar  Car   C2    132.149
   1   17   10   O2   C2   C3    127.384
   1   17   13   O2   C2   C3    119.705
  10   17   13   C3   C2   C3    112.911
  15   18   20   C3   C3   C2    124.146
  15   18   33   C3   C3   HC     78.614
  15   18   34   C3   C3   HC    157.230
  20   18   33   C2   C3   HC    157.240
  20   18   34   C2   C3   HC     78.624
  33   18   34   HC   C3   HC     78.616
   5   19    9   N2   C2   C2    132.592
   5   19   22   N2   C2   C2    107.848
   9   19   22   C2   C2   C2    119.560
   2   20   12   O2   C2   C2    117.922
   2   20   18   O2   C2   C3    117.934
  12   20   18   C2   C2   C3    124.144
  14   21   22   C2   C2   C2    119.564
  14   21   35   C2   C2   HC    120.216
  22   21   35   C2   C2   HC    120.220
   6   22   19   N2   C2   C2    107.855
   6   22   21   N2   C2   C2    132.592
  19   22   21   C2   C2   C2    119.553
   3   23   24  Nar  Car  Car    108.101
   3   23   36  Nar  Car   HC    125.946
  24   23   36  Car  Car   HC    125.953
   4   24   23  Nar  Car  Car    108.095
   4   24   38  Nar  Car   HC    125.955
  23   24   38  Car  Car   HC    125.950
   5   25    6   N2   C2   N2    108.097
   5   25   39   N2   C2   HC    125.961
   6   25   39   N2   C2   HC    125.942


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


CHIRAL ATOMS
  36   23   24   38      0.026