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Sanguinarine
Sanguinarine ID: API-45770
CAS:2447-54-3
Supplier:APIchem

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SMILES:O1c2c3c(c4c([n+](c3)C)c3c(cc4)cc4OCOc4c3)ccc2OC1	ChemMol.com
FORMULA: C20H14NO4+
MASS: 332.3295
EXACT MASS: 332.0922829
TOTAL CHARGE: 1
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.6765     0.0000 
   O   3    7.1653     8.3126     0.0000 
   O   4    7.9958     8.8792     1.7463     0.0000 
   N   5    3.2314     4.3547     3.9735     4.7848     0.0000 
   C   6    3.8130     4.6267     3.8111     4.2588     1.0000     0.0000 
   C   7    3.6299     4.0853     4.6893     4.8866     1.7321     1.0001 
   C   8    2.7776     3.0870     5.5424     5.8633     2.0000     1.7321 
   C   9    4.8342     5.6615     2.9229     3.2190     1.7603     1.0416 
   C  10    1.9019     2.6621     5.6553     6.2558     1.7320     2.0000 
   C  11    5.5569     6.1532     3.2191     2.9229     2.7087     1.8001 
   C  12    2.2318     3.4356     4.9516     5.7787     1.0000     1.7320 
   C  13    1.0356     1.6789     6.6472     7.2957     2.6799     3.0415 
   C  14    4.5330     4.7214     4.8981     4.7164     2.6903     1.7761 
   C  15    5.4276     5.7402     4.2589     3.8110     3.0693     2.0693 
   C  16    5.2956     6.3531     1.9811     2.7728     2.0646     1.8377 
   C  17    3.0905     2.8061     6.4474     6.5868     3.0416     2.6800 
   C  18    1.6789     1.0355     7.4309     7.9051     3.5322     3.6767 
   C  19    6.6019     7.2379     2.7728     1.9810     3.6103     2.7996 
   C  20    6.3805     7.4109     1.0786     1.7487     3.1492     2.8242 
   C  21    6.9666     7.8085     1.7487     1.0785     3.7858     3.1971 
   C  22    3.8478     5.1652     3.3651     4.4891     1.0000     1.7320 
   C  23    2.6620     1.9019     7.3418     7.5853     3.6767     3.5322 
   C  24    1.0355     1.0355     8.1675     8.9291     4.2081     4.6943 
   C  25    8.1034     9.1571     1.0786     1.0786     4.8778     4.5598 
   H  26    2.0162     3.4515     5.1891     6.1617     1.4158     2.2900 
   H  27    4.6157     4.5793     5.5048     5.2449     3.1811     2.3300 
   H  28    5.9629     6.1655     4.5763     3.8940     3.6892     2.6893 
   H  29    5.0227     6.2078     2.1427     3.2435     1.8532     1.9464 
   H  30    3.7096     3.3287     6.5085     6.4816     3.3913     2.8621 
   H  31    7.0504     7.5814     3.2435     2.1426     4.1534     3.2886 
   H  32    4.3141     5.5228     2.8515     3.8828     1.1766     1.5200 
   H  33    4.3030     5.6981     3.0919     4.4110     1.6199     2.2900 
   H  34    3.4305     4.8606     3.9097     5.0988     1.1766     2.1114 
   H  35    3.1337     2.0669     7.8792     8.0399     4.2806     4.0814 
   H  36    1.1496     1.6468     8.2723     9.1412     4.3676     4.9613 
   H  37    1.6468     1.1496     8.7872     9.5361     4.8261     5.2926 
   H  38    8.7022     9.7257     1.6898     1.1863     5.4727     5.1115 
   H  39    8.3515     9.4848     1.1862     1.6899     5.1551     4.9408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7760     2.6902     0.0000 
   C  10    1.7321     1.0001     3.0415     0.0000 
   C  11    2.0693     3.0692     1.0416     3.6766     0.0000 
   C  12    2.0000     1.7321     2.6799     1.0000     3.5321     0.0000 
   C  13    2.6902     1.7760     4.0830     1.0416     4.6973     1.7603 
   C  14    1.0416     1.7603     2.0694     2.6799     1.8001     3.0416 
   C  15    1.8001     2.7087     1.8001     3.5321     1.0416     3.6766 
   C  16    2.7597     3.5693     1.0850     3.6913     1.8499     3.0638 
   C  17    1.7604     1.0417     3.5362     1.7761     3.6862     2.6903 
   C  18    3.0693     2.0694     4.6974     1.8002     5.1385     2.7088 
   C  19    3.1543     4.1543     1.8500     4.7386     1.0850     4.5102 
   C  20    3.6509     4.5413     1.8751     4.7502     2.1555     4.1487 
   C  21    3.8084     4.7851     2.1555     5.1969     1.8751     4.7672 
   C  22    2.6458     3.0000     2.0073     2.6457     3.0488     1.7320 
   C  23    2.7088     1.8002     4.4686     2.0694     4.7050     3.0693 
   C  24    4.3595     3.4127     5.7320     2.7053     6.3736     3.2171 
   C  25    5.3382     6.2612     3.5730     6.4964     3.5730     5.8735 
   H  26    2.6200     2.2901     3.1709     1.4157     4.0792     0.6200 
   H  27    1.4558     1.8710     2.6893     2.8621     2.3594     3.3913 
   H  28    2.3593     3.2060     2.3593     4.0813     1.4559     4.2805 
   H  29    2.9371     3.6208     1.4963     3.5715     2.4032     2.8139 
   H  30    1.8711     1.4558     3.5878     2.3300     3.5587     3.1811 
   H  31    3.5075     4.4974     2.4032     5.1636     1.4963     5.0175 
   H  32    2.5121     3.0634     1.4938     2.9083     2.5247     2.1114 
   H  33    3.2380     3.6200     2.3687     3.2379     3.3932     2.2900 
   H  34    2.9083     3.0634     2.5683     2.5120     3.6036     1.5200 
   H  35    3.2061     2.3593     4.9808     2.6893     5.1318     3.6893 
   H  36    4.7351     3.8325     5.9838     3.0247     6.6956     3.3680 
   H  37    4.9152     3.9478     6.3325     3.2962     6.9488     3.8364 
   H  38    5.8502     6.7930     4.1037     7.0688     3.9971     6.4708 
   H  39    5.7730     6.6639     3.9971     6.8243     4.1038     6.1364 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.5361     0.0000 
   C  15    4.4685     1.0416     0.0000 
   C  16    4.7010     3.1541     2.7995     0.0000 
   C  17    2.0693     2.0137     3.0553     4.5019     0.0000 
   C  18    1.0416     3.6862     4.7050     5.4547     1.8001     0.0000 
   C  19    5.7674     2.7916     1.8377     2.1554     4.7445     6.2235 
   C  20    5.7704     3.8200     3.1972     1.0850     5.4112     6.4905 
   C  21    6.2383     3.6753     2.8243     1.8750     5.5145     6.8298 
   C  22    3.4922     3.5081     3.6691     1.7390     4.0416     4.4241 
   C  23    1.8001     3.0553     4.0969     5.3695     1.0416     1.0416 
   C  24    1.6766     5.1560     6.1209     6.2696     3.4302     1.6765 
   C  25    7.5152     5.3582     4.5598     2.8179     7.0901     8.2328 
   H  26    1.8547     3.6615     4.2811     3.4000     3.1851     2.8837 
   H  27    3.5877     0.6200     1.4559     3.7740     1.7793     3.5587 
   H  28    4.9807     1.4558     0.6200     3.2965     3.4072     5.1318 
   H  29    4.5327     3.5000     3.2886     0.6200     4.6129     5.3680 
   H  30    2.6893     1.7793     2.7890     4.6175     0.6200     2.3594 
   H  31    6.1749     2.9757     1.9465     2.7754     4.9811     6.5542 
   H  32    3.8447     3.2417     3.2466     1.1213     4.0864     4.7084 
   H  33    4.0383     4.0563     4.1197     1.8056     4.6616     4.9977 
   H  34    3.2214     3.8566     4.1416     2.3579     4.0913     4.2124 
   H  35    2.3593     3.4072     4.4375     5.9175     1.4558     1.4559 
   H  36    2.0572     5.5915     6.5227     6.4286     3.9615     2.2573 
   H  37    2.2574     5.6681     6.6537     6.8863     3.8553     2.0571 
   H  38    8.0940     5.7963     4.9408     3.4086     7.5896     8.7881 
   H  39    7.8241     5.8675     5.1116     3.1354     7.5326     8.5893 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.8751     0.0000 
   C  21    1.0851     1.0850     0.0000 
   C  22    3.7312     2.7505     3.6125     0.0000 
   C  23    5.7723     6.3328     6.5088     4.6536     0.0000 
   C  24    7.4418     7.3517     7.8827     4.8723     2.7053     0.0000 
   C  25    2.8179     1.7462     1.7462     4.3689     8.0407     9.0856 
   H  26    5.0188     4.4766     5.1865     1.8397     3.4192     3.0481 
   H  27    3.2858     4.4262     4.2257     4.0532     2.7890     5.1282 
   H  28    1.9325     3.5499     3.0018     4.2751     4.4375     6.6106 
   H  29    2.7755     1.4963     2.4337     1.2635     5.4022     6.0269 
   H  30    4.5707     5.4467     5.4268     4.3808     1.4559     4.0168 
   H  31    0.6200     2.4337     1.4963     4.3316     6.0211     7.8512 
   H  32    3.1353     2.1549     2.9931     0.6200     4.8098     5.3204 
   H  33    3.9340     2.6666     3.6414     0.6200     5.2637     5.3369 
   H  34    4.3339     3.3550     4.2322     0.6201     4.5768     4.4654 
   H  35    6.1788     6.8539     6.9690     5.2633     0.6200     3.0036 
   H  36    7.7463     7.5135     8.1151     4.9265     3.2962     0.6199 
   H  37    8.0224     7.9676     8.4858     5.4904     3.0246     0.6199 
   H  38    3.1354     2.3267     2.1245     4.9852     8.5586     9.6778 
   H  39    3.4086     2.1245     2.3267     4.5453     8.4571     9.3529 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    6.1631     0.0000 
   H  27    5.9318     4.0041     0.0000 
   H  28    4.7458     4.8889     1.6657     0.0000 
   H  29    3.1143     3.0533     4.1120     3.8227     0.0000 
   H  30    7.0692     3.7142     1.3813     3.0470     4.8064     0.0000 
   H  31    3.1142     5.5489     3.3880     1.8377     3.3954     4.7355 
   H  32    3.8165     2.3470     3.8262     3.8328     0.7091     4.3458 
   H  33    4.1443     2.2901     4.6200     4.7088     1.2088     4.9964 
   H  34    4.9375     1.4244     4.3573     4.7572     1.8599     4.5017 
   H  35    8.5426     4.0333     3.0470     4.7127     5.9786     1.6657 
   H  36    9.2278     3.0877     5.6117     7.0379     6.1315     4.5618 
   H  37    9.7030     3.6628     5.5969     7.1237     6.6468     4.4140 
   H  38    0.6199     6.7724     6.3502     5.0631     3.7279     7.5360 
   H  39    0.6200     6.3735     6.4538     5.3273     3.3289     7.5470 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.7426     0.0000 
   H  33    4.5502     0.8768     0.0000 
   H  34    4.9283     1.2400     0.8769     0.0000 
   H  35    6.3814     5.4016     5.8754     5.1957     0.0000 
   H  36    8.1864     5.4227     5.3381     4.4613     3.6178     0.0000 
   H  37    8.4179     5.9403     5.9496     5.0764     3.2162     0.8294 
   H  38    3.3288     4.4274     4.7641     5.5564     9.0451     9.8305 
   H  39    3.7279     4.0377     4.2422     5.0780     8.9776     9.4579 

              H  37      H  38      H  39
              ---------------------------------
   H  37    0.0000 
   H  38   10.2941     0.0000 
   H  39    9.9725     0.8294     0.0000 



ATOMIC CHARGES
   O   1   -0.4517822175
   O   2   -0.4525767918
   O   3   -0.4525783290
   O   4   -0.4525811755
   N   5   -0.1986310207
   C   6    0.2231438772
   C   7    0.0548468746
   C   8    0.0049838189
   C   9    0.0576408499
   C  10    0.0916648800
   C  11   -0.0078738272
   C  12    0.1828992742
   C  13    0.1795680739
   C  14   -0.0471214784
   C  15   -0.0529208021
   C  16   -0.0021262592
   C  17   -0.0493728752
   C  18    0.1670598867
   C  19   -0.0082179921
   C  20    0.1670341812
   C  21    0.1668293855
   C  22    0.1410063909
   C  23   -0.0155200500
   C  24    0.2332607875
   C  25    0.2332289543
   H  26    0.1383907567
   H  27    0.0625900333
   H  28    0.0623863564
   H  29    0.0663466952
   H  30    0.0625006346
   H  31    0.0661364771
   H  32    0.0993188874
   H  33    0.0993188874
   H  34    0.0993188874
   H  35    0.0655421430
   H  36    0.1165716568
   H  37    0.1165716568
   H  38    0.1165712559
   H  39    0.1165712559


BOND ANGLES
  13    1   24  Car   O3   C3    108.099
  18    2   24  Car   O3   C3    108.098
  20    3   25  Car   O3   C3    108.097
  21    4   25  Car   O3   C3    108.097
   6    5   12  Car  Nar  Car    120.001
   6    5   22  Car  Nar   C3    119.999
  12    5   22  Car  Nar   C3    120.001
   5    6    7  Nar  Car  Car    120.001
   5    6    9  Nar  Car  Car    119.121
   7    6    9  Car  Car  Car    120.878
   6    7    8  Car  Car  Car    119.998
   6    7   14  Car  Car  Car    120.888
   8    7   14  Car  Car  Car    119.114
   7    8   10  Car  Car  Car    119.998
   7    8   17  Car  Car  Car    119.119
  10    8   17  Car  Car  Car    120.883
   6    9   11  Car  Car  Car    119.560
   6    9   16  Car  Car  Car    119.555
  11    9   16  Car  Car  Car    120.885
   8   10   12  Car  Car  Car    120.001
   8   10   13  Car  Car  Car    120.878
  12   10   13  Car  Car  Car    119.121
   9   11   15  Car  Car  Car    119.561
   9   11   19  Car  Car  Car    120.884
  15   11   19  Car  Car  Car    119.555
   5   12   10  Nar  Car  Car    120.001
   5   12   26  Nar  Car   HC    120.002
  10   12   26  Car  Car   HC    119.998
   1   13   10   O3  Car  Car    132.588
   1   13   18   O3  Car  Car    107.847
  10   13   18  Car  Car  Car    119.565
   7   14   15  Car  Car  Car    119.554
   7   14   27  Car  Car   HC    120.221
  15   14   27  Car  Car   HC    120.224
  11   15   14  Car  Car  Car    119.559
  11   15   28  Car  Car   HC    120.223
  14   15   28  Car  Car   HC    120.218
   9   16   20  Car  Car  Car    119.562
   9   16   29  Car  Car   HC    120.222
  20   16   29  Car  Car   HC    120.216
   8   17   23  Car  Car  Car    119.559
   8   17   30  Car  Car   HC    120.217
  23   17   30  Car  Car   HC    120.224
   2   18   13   O3  Car  Car    107.855
   2   18   23   O3  Car  Car    132.588
  13   18   23  Car  Car  Car    119.556
  11   19   21  Car  Car  Car    119.555
  11   19   31  Car  Car   HC    120.222
  21   19   31  Car  Car   HC    120.224
   3   20   16   O3  Car  Car    132.595
   3   20   21   O3  Car  Car    107.851
  16   20   21  Car  Car  Car    119.554
   4   21   19   O3  Car  Car    132.584
   4   21   20   O3  Car  Car    107.856
  19   21   20  Car  Car  Car    119.560
   5   22   32  Nar   C3   HC     89.999
   5   22   33  Nar   C3   HC    179.974
   5   22   34  Nar   C3   HC     89.996
  32   22   33   HC   C3   HC     90.000
  32   22   34   HC   C3   HC    179.974
  33   22   34   HC   C3   HC     90.005
  17   23   18  Car  Car  Car    119.559
  17   23   35  Car  Car   HC    120.218
  18   23   35  Car  Car   HC    120.223
   1   24    2   O3   C3   O3    108.101
   1   24   36   O3   C3   HC     83.967
   1   24   37   O3   C3   HC    167.938
   2   24   36   O3   C3   HC    167.933
   2   24   37   O3   C3   HC     83.961
  36   24   37   HC   C3   HC     83.972
   3   25    4   O3   C3   O3    108.099
   3   25   38   O3   C3   HC    167.927
   3   25   39   O3   C3   HC     83.962
   4   25   38   O3   C3   HC     83.974
   4   25   39   O3   C3   HC    167.939
  38   25   39   HC   C3   HC     83.965


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