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Products Information


ID: AN-12905
CAS:163680-77-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1c(C2(N)CC2)c2OCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C	465466
FORMULA: C16H15FN2O4
MASS: 318.2997
EXACT MASS: 318.1015852
INTERATOMIC DISTANCES

              F   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    3.4563     0.0000 
   O   3    3.6311     4.3900     0.0000 
   O   4    6.1483     5.0695     3.0483     0.0000 
   O   5    5.3572     5.3451     1.7779     1.7321     0.0000 
   N   6    1.7320     2.9948     5.0316     7.0712     6.6242     0.0000 
   N   7    4.0415     2.0044     3.0693     3.0659     3.5322     4.3907 
   C   8    2.0000     1.9948     4.6177     6.3176     6.0660     1.0000 
   C   9    2.9093     2.2344     5.5731     7.0489     6.9493     1.4142 
   C  10    2.9093     1.2373     4.9090     6.1178     6.1462     1.9318 
   C  11    1.7320     1.7242     3.6414     5.3635     5.0660     1.7320 
   C  12    2.6457     0.9917     3.5023     4.6558     4.6455     2.6457 
   C  13    3.0000     1.7254     2.6839     3.6785     3.6673     3.4641 
   C  14    1.0000     2.6375     3.0316     5.2642     4.6493     2.0000 
   C  15    4.5920     1.7237     4.0603     3.6985     4.4335     4.5818 
   C  16    2.6458     2.6383     1.7702     3.5321     3.0660     3.6056 
   C  17    4.3492     0.9917     4.6218     4.6630     5.2554     3.9864 
   C  18    1.7321     2.9917     2.0316     4.4234     3.6720     3.0000 
   C  19    4.6536     3.0459     2.7152     2.0246     2.6865     5.2642 
   C  20    3.4922     3.5015     1.0000     2.6865     2.0246     4.6203 
   C  21    5.5809     2.6335     4.6609     3.5812     4.6757     5.5625 
   C  22    4.4241     3.6642     1.7701     1.7321     1.7321     5.3621 
   C  23    5.2622     4.6438     2.0483     1.0000     1.0001     6.3149 
   H  24    2.8663     2.8337     5.8675     7.5354     7.3306     1.1742 
   H  25    3.5292     2.3883     6.0880     7.3772     7.3938     1.9934 
   H  26    3.5293     1.2235     5.3484     6.2867     6.4720     2.4655 
   H  27    2.8662     0.7310     4.3994     5.4987     5.5647     2.2646 
   H  28    2.2900     3.3492     5.6515     7.6509     7.2392     0.6200 
   H  29    1.2347     3.3471     4.7496     7.0080     6.4136     0.6200 
   H  30    4.8468     2.2853     3.8051     3.1061     3.9634     5.0219 
   H  31    4.5246     1.0721     5.1690     5.2770     5.8663     3.9167 
   H  32    4.9686     1.5874     5.0430     4.7224     5.5045     4.5701 
   H  33    1.8397     3.6117     1.7969     4.5317     3.5494     3.3533 
   H  34    5.2632     3.4061     3.2147     1.8116     2.8754     5.8093 
   H  35    5.6973     2.4956     5.1385     4.2011     5.2624     5.4871 
   H  36    6.1959     3.2245     5.0967     3.6469     4.9229     6.1738 
   H  37    5.5320     2.9002     4.2207     2.9614     4.0988     5.7049 
   H  38    6.6678     5.6894     3.4021     0.6200     1.8396     7.6500 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.4922     0.0000 
   C   9    4.0777     1.0000     0.0000 
   C  10    3.1054     1.0000     1.0000     0.0000 
   C  11    2.6799     1.0000     1.9318     1.4142     0.0000 
   C  12    1.7603     1.7320     2.3942     1.5060     1.0000     0.0000 
   C  13    1.0416     2.6457     3.3858     2.5036     1.7320     1.0000 
   C  14    3.0415     1.7320     2.7320     2.3941     1.0000     1.7320 
   C  15    0.9917     3.6033     3.9575     2.9586     3.0044     2.0045 
   C  16    1.7760     3.0000     3.8982     3.1623     2.0000     1.7321 
   C  17    1.7238     2.9864     3.1472     2.1770     2.6352     1.7238 
   C  18    2.6902     2.6458     3.6327     3.1196     1.7321     2.0000 
   C  19    1.0416     4.4241     5.0795     4.1237     3.5322     2.7088 
   C  20    2.0694     4.0415     4.9346     4.1673     3.0416     2.6903 
   C  21    1.7218     4.5754     4.8526     3.8653     4.0041     3.0043 
   C  22    1.8001     4.6536     5.4487     4.5708     3.6766     3.0693 
   C  23    2.7151     5.6380     6.4463     5.5706     4.6528     4.0692 
   H  24    4.6164     1.2648     0.6200     1.5968     2.2647     2.8897 
   H  25    4.3459     1.5967     0.6200     1.2648     2.4655     2.7667 
   H  26    3.2248     1.5967     1.2647     0.6200     1.9934     1.8560 
   H  27    2.4877     1.2647     1.5967     0.6200     1.1740     0.9216 
   H  28    4.9001     1.4158     1.3894     2.1763     2.2900     3.1407 
   H  29    4.5084     1.4158     2.0194     2.4104     1.8397     2.8292 
   H  30    0.8659     4.0686     4.5036     3.5042     3.3700     2.3856 
   H  31    2.3379     2.9333     2.8937     2.0053     2.7933     2.0165 
   H  32    2.0164     3.5717     3.6461     2.7115     3.2548     2.3378 
   H  33    3.1851     3.1408     4.1394     3.6973     2.2901     2.6200 
   H  34    1.4558     4.9366     5.5311     4.5526     4.0813     3.2061 
   H  35    2.1018     4.4878     4.6384     3.6826     4.0413     3.0601 
   H  36    2.2797     5.1835     5.4261     4.4477     4.6241     3.6243 
   H  37    1.5101     4.7432     5.1334     4.1340     4.0625     3.0751 
   H  38    3.6859     6.9150     7.6596     6.7333     5.9525     5.2656 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.7494     3.6163     0.0000 
   C  16    1.0001     1.7321     2.6668     0.0000 
   C  17    1.9992     3.4558     0.9918     2.9992     0.0000 
   C  18    1.7321     1.0001     3.4815     1.0000     3.6011     0.0000 
   C  19    1.8002     3.6767     1.7763     2.0694     2.6849     3.0693 
   C  20    1.7761     2.6799     3.0606     1.0416     3.6490     1.7603 
   C  21    2.6691     4.5977     0.9999     3.4972     1.7218     4.3861 
   C  22    2.0693     3.5321     2.7157     1.8001     3.5235     2.7087 
   C  23    3.0693     4.4273     3.5453     2.7151     4.4263     3.5302 
   H  24    3.8573     2.9046     4.5521     4.2647     3.7617     3.8686 
   H  25    3.7661     3.3214     4.0869     4.3746     3.1906     4.1906 
   H  26    2.8051     2.9878     2.8822     3.5809     1.9754     3.6540 
   H  27    1.9047     2.1647     2.4006     2.6337     1.7220     2.7322 
   H  28    4.0130     2.6199     5.0070     4.2100     4.3290     3.6200 
   H  29    3.5191     1.7732     4.8238     3.4849     4.3307     2.7431 
   H  30    1.8694     3.8505     0.6200     2.6389     1.6117     3.5538 
   H  31    2.5028     3.7062     1.5875     3.4927     0.6200     3.9918 
   H  32    2.5104     4.0693     1.0721     3.5025     0.6199     4.1708 
   H  33    2.2901     1.4158     4.0320     1.4158     4.2061     0.6200 
   H  34    2.3593     4.2805     1.9004     2.6892     2.8815     3.6892 
   H  35    2.9251     4.7425     1.1766     3.8362     1.5100     4.6566 
   H  36    3.2632     5.2098     1.6199     4.0508     2.2797     4.9654 
   H  37    2.5420     4.5339     1.1766     3.2426     2.1019     4.1907 
   H  38    4.2827     5.8098     4.3039     4.0819     5.2742     4.9364 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.8002     0.0000 
   C  21    2.0344     3.6784     0.0000 
   C  22    1.0417     1.0416     3.0753     0.0000 
   C  23    1.7702     1.7702     3.7033     1.0000     0.0000 
   H  24    5.5967     5.3063     5.4609     5.8964     6.8868     0.0000 
   H  25    5.3743     5.3978     4.9121     5.8345     6.8345     0.9498 
   H  26    4.2653     4.5441     3.6970     4.8324     5.8241     1.8798 
   H  27    3.5038     3.6102     3.3443     3.9651     4.9639     2.1652 
   H  28    5.8082     5.2310     5.9670     5.9517     6.9128     0.9028 
   H  29    5.3030     4.4530     5.8200     5.2793     6.1945     1.7871 
   H  30    1.2769     2.8159     0.8724     2.2901     3.0331     5.0850 
   H  31    3.3048     4.2126     2.1677     4.1355     5.0451     3.5132 
   H  32    2.8455     4.0509     1.4003     3.7829     4.6155     4.2658 
   H  33    3.4192     1.8547     4.9018     2.8837     3.5800     4.3176 
   H  34    0.6199     2.3594     1.8319     1.4559     1.8858     6.0722 
   H  35    2.5934     4.1430     0.6200     3.6252     4.3005     5.2565 
   H  36    2.3985     4.1373     0.6200     3.4283     3.9279     6.0390 
   H  37    1.5234     3.2660     0.6200     2.5578     3.1151     5.7256 
   H  38    2.6445     3.1798     4.1339     2.2901     1.4158     8.1398 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.2153     0.0000 
   H  27    1.8799     0.9500     0.0000 
   H  28    1.8466     2.6115     2.6249     0.0000 
   H  29    2.6094     2.9856     2.6351     1.0738     0.0000 
   H  30    4.6687     3.4742     2.9202     5.4832     5.2091     0.0000 
   H  31    2.8266     1.6433     1.7088     4.1787     4.3340     2.2027 
   H  32    3.6142     2.4169     2.3090     4.8838     4.9344     1.6186 
   H  33    4.7177     4.2481     3.3377     3.9665     3.0000     4.0503 
   H  34    5.7801     4.6279     3.9377     6.3367     5.8775     1.2969 
   H  35    4.6240     3.4228     3.2264     5.8390     5.8044     1.3454 
   H  36    5.4532     4.2422     3.9434     6.5682     6.4383     1.4138 
   H  37    5.2579     4.0484     3.5678     6.1552     5.9011     0.6935 
   H  38    7.9938     6.9065     6.1147     8.2356     7.5662     3.7046 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7951     0.0000 
   H  33    4.6085     4.7664     0.0000 
   H  34    3.4871     2.9110     4.0333     0.0000 
   H  35    1.8043     1.0105     5.2084     2.4422     0.0000 
   H  36    2.6560     1.8624     5.4636     2.0498     0.8768     0.0000 
   H  37    2.6289     1.9157     4.6582     1.2313     1.2400     0.8768 
   H  38    5.8863     5.3161     4.9951     2.4077     4.7532     4.1477 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38    3.5149     0.0000 



ATOMIC CHARGES
   F   1   -0.2049945018
   O   2   -0.4874137463
   O   3   -0.2862867852
   O   4   -0.4770070440
   O   5   -0.2449413149
   N   6   -0.3208667757
   N   7   -0.3367847150
   C   8    0.0483960730
   C   9   -0.0285204704
   C  10   -0.0285204704
   C  11    0.0511560664
   C  12    0.1523281686
   C  13    0.0958364969
   C  14    0.1326092599
   C  15    0.0658366247
   C  16    0.0523172983
   C  17    0.1100700181
   C  18   -0.0130636193
   C  19    0.0233493494
   C  20    0.2035666985
   C  21   -0.0410380995
   C  22    0.1220151805
   C  23    0.3419787625
   H  24    0.0286909517
   H  25    0.0286909517
   H  26    0.0286909517
   H  27    0.0286909517
   H  28    0.1190253716
   H  29    0.1190253716
   H  30    0.0558586214
   H  31    0.0717251992
   H  32    0.0717251992
   H  33    0.0653976038
   H  34    0.0818547059
   H  35    0.0250638040
   H  36    0.0250638040
   H  37    0.0250638040
   H  38    0.2954102538


BOND ANGLES
  12    2   17  Car   O3   C3    120.711
  23    4   38   C2   O3   HO    120.002
   8    6   28   C3   N3   HC    120.002
   8    6   29   C3   N3   HC    120.002
  28    6   29   HC   N3   HC    119.997
  13    7   15  Car  Nar   C3    118.698
  13    7   19  Car  Nar  Car    119.565
  15    7   19   C3  Nar  Car    121.737
   6    8    9   N3   C3   C3     90.000
   6    8   10   N3   C3   C3    149.999
   6    8   11   N3   C3  Car    120.001
   9    8   10   C3   C3   C3     59.999
   9    8   11   C3   C3  Car    149.999
  10    8   11   C3   C3  Car     90.000
   8    9   10   C3   C3   C3     59.999
   8    9   24   C3   C3   HC    100.003
   8    9   25   C3   C3   HC    160.004
  10    9   24   C3   C3   HC    160.002
  10    9   25   C3   C3   HC    100.005
  24    9   25   HC   C3   HC     99.993
   8   10    9   C3   C3   C3     60.001
   8   10   26   C3   C3   HC    159.996
   8   10   27   C3   C3   HC     99.994
   9   10   26   C3   C3   HC     99.994
   9   10   27   C3   C3   HC    159.996
  26   10   27   HC   C3   HC    100.010
   8   11   12   C3  Car  Car    120.001
   8   11   14   C3  Car  Car    119.999
  12   11   14  Car  Car  Car    120.001
   2   12   11   O3  Car  Car    119.931
   2   12   13   O3  Car  Car    120.068
  11   12   13  Car  Car  Car    120.001
   7   13   12  Nar  Car  Car    119.121
   7   13   16  Nar  Car  Car    120.878
  12   13   16  Car  Car  Car    120.001
   1   14   11    F  Car  Car    120.001
   1   14   18    F  Car  Car    119.998
  11   14   18  Car  Car  Car    120.001
   7   15   17  Nar   C3   C3    120.702
   7   15   21  Nar   C3   C3    119.652
   7   15   30  Nar   C3   HC     59.827
  17   15   21   C3   C3   C3    119.646
  17   15   30   C3   C3   HC    179.472
  21   15   30   C3   C3   HC     59.826
  13   16   18  Car  Car  Car    119.998
  13   16   20  Car  Car  Car    120.888
  18   16   20  Car  Car  Car    119.114
   2   17   15   O3   C3   C3    120.700
   2   17   31   O3   C3   HC     79.771
   2   17   32   O3   C3   HC    159.538
  15   17   31   C3   C3   HC    159.529
  15   17   32   C3   C3   HC     79.762
  31   17   32   HC   C3   HC     79.767
  14   18   16  Car  Car  Car    119.998
  14   18   33  Car  Car   HC    120.000
  16   18   33  Car  Car   HC    120.002
   7   19   22  Nar  Car  Car    119.552
   7   19   34  Nar  Car   HC    120.223
  22   19   34  Car  Car   HC    120.225
   3   20   16   O2  Car  Car    120.227
   3   20   22   O2  Car  Car    120.218
  16   20   22  Car  Car  Car    119.554
  15   21   35   C3   C3   HC     90.004
  15   21   36   C3   C3   HC    179.974
  15   21   37   C3   C3   HC     90.005
  35   21   36   HC   C3   HC     90.000
  35   21   37   HC   C3   HC    179.974
  36   21   37   HC   C3   HC     89.991
  19   22   20  Car  Car  Car    119.563
  19   22   23  Car  Car   C2    120.214
  20   22   23  Car  Car   C2    120.223
   4   23    5   O3   C2   O2    119.993
   4   23   22   O3   C2  Car    120.006
   5   23   22   O2   C2  Car    120.001


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


CHIRAL ATOMS
  20   22   23    5      0.026