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5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-chromen-4-one
5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-chromen-4-one ID: AN-40134
CAS:56365-38-9
Supplier:AN PharmaTech Co Ltd

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SMILES:o1c2c(c(O)c(OC)c(O)c2)c(=O)cc1Oc1ccc(O)cc1	5281342
FORMULA: C16H12O7
MASS: 316.2623
EXACT MASS: 316.0583027
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7702     0.0000 
   O   3    4.0415     5.6381     0.0000 
   O   4    3.5081     4.6484     2.0000     0.0000 
   O   5    3.4922     5.2623     2.0000     3.4641     0.0000 
   O   6    3.0693     3.5399     3.6310     1.7487     4.6176     0.0000 
   O   7    5.6096     4.0000     8.7341     7.0783     8.9518     5.3618 
   C   8    1.7761     3.0693     2.6458     1.7320     3.0000     1.7702 
   C   9    1.0416     2.7152     3.0000     2.6457     2.6458     2.6838 
   C  10    2.6902     4.0693     1.7321     1.0000     2.6458     2.0316 
   C  11    3.0416     4.6529     1.0000     1.7321     1.7320     3.0316 
   C  12    1.7602     3.5302     2.6458     3.0000     1.7321     3.5022 
   C  13    2.0694     2.7153     3.4922     2.0072     4.0415     1.0000 
   C  14    2.6799     4.4273     1.7320     2.6458     1.0000     3.6414 
   C  15    1.0417     1.0000     4.6536     3.6691     4.4241     2.7152 
   C  16    1.8002     1.7702     4.4241     3.0489     4.6536     1.7702 
   C  17    2.6865     1.0001     6.3176     5.0726     6.1484     3.6858 
   C  18    3.0417     1.7321     6.1566     4.6594     6.3083     3.0792 
   C  19    3.5022     1.7320     7.2831     6.0725     6.9943     4.6629 
   C  20    4.0417     2.6459     7.0021     5.3698     7.2736     3.6791 
   C  21    4.3988     2.6458     8.0105     6.6333     7.8760     5.0792 
   C  22    4.6242     3.0000     7.8841     6.3229     8.0014     4.6577 
   C  23    4.6203     6.3149     1.0000     3.0000     1.7320     4.6095 
   H  24    1.8547     3.5800     3.1408     3.6200     1.8397     4.0513 
   H  25    2.3594     1.8859     4.9366     3.4078     5.2633     1.8858 
   H  26    4.0574     5.2591     1.7732     0.6201     3.5191     2.3019 
   H  27    2.7832     1.8398     5.6024     4.0527     5.8759     2.4592 
   H  28    3.5536     1.8396     7.4774     6.4026     7.0220     5.0903 
   H  29    3.5407     5.2958     2.6200     4.0131     0.6200     5.0468 
   H  30    4.3842     3.1408     7.0290     5.2882     7.4675     3.5518 
   H  31    4.9095     3.1407     8.5984     7.2480     8.3993     5.6991 
   H  32    4.1692     5.9014     1.1766     3.0634     1.1121     4.5370 
   H  33    5.0458     6.7748     1.6199     3.6200     1.8396     5.2202 
   H  34    5.1070     6.7601     1.1766     3.0634     2.3520     4.7622 
   H  35    6.0184     4.3433     9.2763     7.6575     9.4155     5.9524 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    6.1533     0.0000 
   C   9    6.3078     1.0000     0.0000 
   C  10    7.0020     1.0000     1.7320     0.0000 
   C  11    7.8816     1.7321     2.0000     1.0001     0.0000 
   C  12    7.2717     1.7320     1.0000     2.0000     1.7321     0.0000 
   C  13    5.2425     1.0416     1.7761     1.7602     2.6799     2.6902 
   C  14    8.0028     2.0000     1.7321     1.7321     1.0000     1.0001 
   C  15    4.5826     2.0693     1.8001     3.0693     3.6767     2.7087 
   C  16    4.3583     1.8001     2.0693     2.7087     3.5322     3.0693 
   C  17    3.0000     3.6785     3.5322     4.6558     5.3635     4.4234 
   C  18    2.6458     3.5360     3.6672     4.4334     5.2681     4.6417 
   C  19    2.6458     4.6550     4.4280     5.6404     6.3165     5.2622 
   C  20    1.7320     4.4288     4.6425     5.2700     6.1539     5.6258 
   C  21    1.7321     5.3647     5.2642     6.3192     7.0722     6.1478 
   C  22    1.0001     5.2680     5.3557     6.1571     7.0001     6.3066 
   C  23    9.6111     3.4641     3.6055     2.6458     1.7320     3.0000 
   H  24    7.4630     2.2901     1.4158     2.6200     2.2901     0.6200 
   H  25    3.8024     2.3593     2.6893     3.2061     4.0814     3.6892 
   H  26    7.6584     2.2901     3.1408     1.4158     1.8397     3.3533 
   H  27    3.1407     3.0137     3.2636     3.8722     4.7409     4.2582 
   H  28    3.1408     4.8919     4.5419     5.8899     6.4924     5.2998 
   H  29    9.1078     3.3533     2.8292     3.1408     2.2901     1.8397 
   H  30    1.8397     4.5388     4.8764     5.3050     6.2342     5.8737 
   H  31    1.8397     5.9540     5.8101     6.9167     7.6513     6.6676 
   H  32    9.3436     3.1995     3.1879     2.5121     1.5200     2.4825 
   H  33   10.1663     4.0130     4.0601     3.2380     2.2900     3.3533 
   H  34    9.9103     3.8121     4.0750     2.9083     2.1114     3.5505 
   H  35    0.6200     6.6733     6.7701     7.5457     8.4050     7.7162 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0416     0.0000 
   C  15    1.8002     3.5322     0.0000 
   C  16    1.0417     3.6767     1.0416     0.0000 
   C  17    3.0660     5.2643     1.7321     2.0246     0.0000 
   C  18    2.7012     5.3570     2.0000     1.7366     1.0000     0.0000 
   C  19    4.0659     6.1511     2.6457     3.0244     0.9999     1.7320 
   C  20    3.5106     6.3094     3.0001     2.6422     1.7321     1.0001 
   C  21    4.6433     6.9963     3.4641     3.6212     1.7320     2.0000 
   C  22    4.4108     7.0663     3.6055     3.4683     1.9999     1.7320 
   C  23    4.3907     2.0000     5.3622     5.2641     7.0712     7.0001 
   H  24    3.1851     1.4158     2.8837     3.4191     4.5318     4.8739 
   H  25    1.4559     4.2806     1.4558     0.6200     1.8116     1.2531 
   H  26    2.6272     2.8292     4.2747     3.6688     5.6927     5.2696 
   H  27    2.1211     4.9036     1.7733     1.2288     1.4158     0.6200 
   H  28    4.4114     6.2330     2.8292     3.3828     1.4157     2.2900 
   H  29    4.3865     1.4158     4.5334     4.8915     6.2268     6.4811 
   H  30    3.5558     6.4841     3.3533     2.8167     2.2901     1.4158 
   H  31    5.2541     7.5399     4.0130     4.2269     2.2900     2.6200 
   H  32    4.1874     1.4955     4.9777     4.9854     6.7042     6.7094 
   H  33    4.9672     2.3715     5.8444     5.8104     7.5672     7.5422 
   H  34    4.6680     2.5557     5.7877     5.5979     7.4718     7.3318 
   H  35    5.7905     8.4821     5.0104     4.8733     3.3532     3.1407 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    1.0000     1.7321     0.0000 
   C  22    1.7320     1.0000     1.0000     0.0000 
   C  23    8.0079     7.8820     8.7893     8.7321     0.0000 
   H  24    5.2950     5.8716     6.2255     6.4788     3.3533     0.0000 
   H  25    2.7782     2.0727     3.2318     2.9551     5.8093     4.0333 
   H  26    6.6926     5.9597     7.2484     6.9211     2.7430     3.9665 
   H  27    2.2900     1.4158     2.6200     2.2900     6.4706     4.5530 
   H  28    0.6200     2.6200     1.4158     2.2900     8.1468     5.2598 
   H  29    7.0190     7.4654     7.9368     8.1378     2.2901     1.7321 
   H  30    2.6200     0.6200     2.2902     1.4158     7.9453     6.1721 
   H  31    1.4158     2.2900     0.6199     1.4157     9.3612     6.7106 
   H  32    7.6153     7.6247     8.4329     8.4370     0.6200     2.7824 
   H  33    8.4854     8.4409     9.2934     9.2730     0.6200     3.6200 
   H  34    8.4278     8.1783     9.1737     9.0600     0.6200     3.9391 
   H  35    2.8292     2.2900     1.8397     1.4158    10.1368     7.8721 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.0199     0.0000 
   H  27    0.6663     4.6599     0.0000 
   H  28    3.2255     7.0207     2.8059     0.0000 
   H  29    5.5099     4.1077     6.0929     6.9919     0.0000 
   H  30    2.2043     5.8537     1.6199     3.2400     7.7045     0.0000 
   H  31    3.8496     7.8640     3.2399     1.6200     8.4335     2.8059 
   H  32    5.5583     2.9282     6.2089     7.7184     1.6779     7.7332 
   H  33    6.3692     3.3532     7.0264     8.5942     2.2900     8.5228 
   H  34    6.1132     2.6913     6.7790     8.5986     2.9055     8.1989 
   H  35    4.3397     8.2434     3.6739     3.2380     9.5437     2.4522 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    8.9904     0.0000 
   H  33    9.8554     0.8768     0.0000 
   H  34    9.7573     1.2399     0.8768     0.0000 
   H  35    1.7320     9.8497    10.6825    10.4528     0.0000 



ATOMIC CHARGES
   O   1   -0.4241315893
   O   2   -0.4251027968
   O   3   -0.4884921366
   O   4   -0.5026617553
   O   5   -0.5031273729
   O   6   -0.2867889772
   O   7   -0.5067659864
   C   8    0.1093593320
   C   9    0.1498523315
   C  10    0.1767793299
   C  11    0.2040333223
   C  12    0.0268795090
   C  13    0.1998986954
   C  14    0.1657363980
   C  15    0.2959303407
   C  16    0.0665596643
   C  17    0.1320638218
   C  18   -0.0157732098
   C  19   -0.0157732098
   C  20   -0.0167074155
   C  21   -0.0167074155
   C  22    0.1170885646
   C  23    0.0791088699
   H  24    0.0692421641
   H  25    0.0726698050
   H  26    0.2923195811
   H  27    0.0655349013
   H  28    0.0655349013
   H  29    0.2923005548
   H  30    0.0655079849
   H  31    0.0655079849
   H  32    0.0659973903
   H  33    0.0659973903
   H  34    0.0659973903
   H  35    0.2921316373


BOND ANGLES
   9    1   15  Car   O2  Car    119.554
  15    2   17  Car   O3  Car    119.996
  11    3   23  Car   O3   C3    119.999
  10    4   26  Car   O3   HO    119.997
  14    5   29  Car   O3   HO    120.001
  22    7   35  Car   O3   HO    119.995
   9    8   10  Car  Car  Car    120.001
   9    8   13  Car  Car  Car    120.886
  10    8   13  Car  Car  Car    119.113
   1    9    8   O2  Car  Car    120.886
   1    9   12   O2  Car  Car    119.113
   8    9   12  Car  Car  Car    120.001
   4   10    8   O3  Car  Car    120.001
   4   10   11   O3  Car  Car    119.998
   8   10   11  Car  Car  Car    120.001
   3   11   10   O3  Car  Car    120.001
   3   11   14   O3  Car  Car    120.001
  10   11   14  Car  Car  Car    119.998
   9   12   14  Car  Car  Car    120.001
   9   12   24  Car  Car   HC    120.001
  14   12   24  Car  Car   HC    119.998
   6   13    8   O2  Car  Car    120.227
   6   13   16   O2  Car  Car    120.219
   8   13   16  Car  Car  Car    119.554
   5   14   11   O3  Car  Car    120.001
   5   14   12   O3  Car  Car    120.001
  11   14   12  Car  Car  Car    119.998
   1   15    2   O2  Car   O3    120.216
   1   15   16   O2  Car  Car    119.560
   2   15   16   O3  Car  Car    120.224
  13   16   15  Car  Car  Car    119.560
  13   16   25  Car  Car   HC    120.215
  15   16   25  Car  Car   HC    120.225
   2   17   18   O3  Car  Car    119.997
   2   17   19   O3  Car  Car    119.999
  18   17   19  Car  Car  Car    120.004
  17   18   20  Car  Car  Car    119.997
  17   18   27  Car  Car   HC    120.007
  20   18   27  Car  Car   HC    119.995
  17   19   21  Car  Car  Car    120.003
  17   19   28  Car  Car   HC    120.000
  21   19   28  Car  Car   HC    119.997
  18   20   22  Car  Car  Car    119.994
  18   20   30  Car  Car   HC    119.992
  22   20   30  Car  Car   HC    120.014
  19   21   22  Car  Car  Car    119.992
  19   21   31  Car  Car   HC    120.008
  22   21   31  Car  Car   HC    119.999
   7   22   20   O3  Car  Car    119.994
   7   22   21   O3  Car  Car    119.997
  20   22   21  Car  Car  Car    120.009
   3   23   32   O3   C3   HC     89.999
   3   23   33   O3   C3   HC    179.974
   3   23   34   O3   C3   HC     90.001
  32   23   33   HC   C3   HC     90.000
  32   23   34   HC   C3   HC    179.974
  33   23   34   HC   C3   HC     90.000


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