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Neochlorogenic acid
Neochlorogenic acid ID: API-42778
CAS:906-33-2
Supplier:APIchem

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SMILES:O([C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(=O)O)C(=O)/C=C/c1cc(O)c(O)cc1	ChemMol.com
FORMULA: C16H18O9
MASS: 354.3087
EXACT MASS: 354.0950822
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.1196     0.0000 
   O   3    2.0000     3.8982     0.0000 
   O   4    3.4641     3.6327     2.0000     0.0000 
   O   5    4.3197     2.0000     4.1468     2.8754     0.0000 
   O   6    4.1143     1.0000     4.7320     4.1144     1.7320     0.0000 
   O   7    1.7320     2.5035     3.6055     4.5826     4.3197     3.4251 
   O   8    6.0828     7.6683     7.9372     9.5394     9.5906     8.4377 
   O   9    6.2450     8.5010     7.8102     9.6437    10.2686     9.3874 
   C  10    2.6457     1.0000     3.0000     2.6458     1.7320     1.7320 
   C  11    1.0000     2.3941     1.7320     2.6458     3.3460     3.3460 
   C  12    1.7320     1.4142     2.6457     3.0000     2.7320     2.3941 
   C  13    3.0000     1.9319     2.6458     1.7320     1.5059     2.3941 
   C  14    1.7320     2.9093     1.0000     1.7321     3.2348     3.7320 
   C  15    2.6458     2.7321     1.7321     1.0000     2.4494     3.3460 
   C  16    3.6326     1.0000     3.8982     3.1196     1.0000     1.0000 
   C  17    1.0000     3.1622     2.9999     4.3589     4.7320     4.1467 
   C  18    1.7321     4.1231     3.6055     5.1962     5.7320     5.0919 
   C  19    2.6458     4.5020     4.5826     6.0828     6.2919     5.4033 
   C  20    3.4641     5.5016     5.2915     6.9282     7.2837     6.3974 
   C  21    4.3590     6.0445     6.2450     7.8103     7.9237     6.8699 
   C  22    3.6055     6.0827     5.1961     7.0000     7.7320     7.0279 
   C  23    5.1962     7.0382     7.0000     8.6603     8.9022     7.8694 
   C  24    4.5826     7.0711     6.0828     7.9373     8.7321     8.0078 
   C  25    5.2915     7.5012     6.9282     8.7178     9.2726     8.3900 
   H  26    0.8743     3.0083     1.2346     2.6009     3.8097     3.9481 
   H  27    2.1829     0.9735     3.2657     3.4977     2.6944     1.9704 
   H  28    1.4155     1.7679     2.8113     3.4977     3.3214     2.7667 
   H  29    3.4977     2.4655     2.8113     1.4155     1.4739     2.7667 
   H  30    3.4977     1.7618     3.2657     2.1829     0.8898     1.9705 
   H  31    1.2347     3.1762     0.8743     2.2901     3.7731     4.0775 
   H  32    3.2380     2.8015     2.2901     0.8743     2.0583     3.2414 
   H  33    2.9306     0.6200     4.0250     4.0433     2.6200     1.4158 
   H  34    2.6200     4.3028     0.6201     1.7732     4.2856     5.0705 
   H  35    4.0130     3.7684     2.6200     0.6200     2.6692     4.1059 
   H  36    4.9118     2.3716     4.7604     3.4038     0.6200     1.8397 
   H  37    1.8397     4.5758     3.4849     5.2331     6.0658     5.5624 
   H  38    2.8292     4.2093     4.8212     6.1648     6.0859     5.0569 
   H  39    4.4727     5.8298     6.4222     7.8744     7.7611     6.6010 
   H  40    3.2070     5.8939     4.6695     6.5242     7.4414     6.8651 
   H  41    4.8213     7.4698     6.1648     8.0775     9.0580     8.4259 
   H  42    6.1648     7.5003     8.0774     9.5919     9.4568     8.2202 
   H  43    6.4222     8.8355     7.8743     9.7593    10.5471     9.7466 

              O   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.2915     0.0000 
   O   9    6.0000     2.0000     0.0000 
   C  10    2.6457     7.9372     8.5440     0.0000 
   C  11    2.0000     6.9282     7.2111     1.7320     0.0000 
   C  12    1.7320     7.0000     7.5498     1.0000     1.0000     0.0000 
   C  13    3.4641     8.7178     9.1652     1.0001     2.0000     1.7321 
   C  14    2.9999     7.8102     7.9372     2.0000     1.0000     1.7320 
   C  15    3.6055     8.6603     8.8882     1.7321     1.7321     2.0000 
   C  16    3.3858     8.6251     9.3731     1.0000     2.7320     1.9318 
   C  17    1.0000     5.1962     5.5678     2.9999     1.7320     2.0000 
   C  18    1.7321     4.3589     4.5826     4.0000     2.6458     3.0000 
   C  19    2.0000     3.4641     4.0000     4.5826     3.4641     3.6055 
   C  20    3.0000     2.6458     3.0000     5.5677     4.3589     4.5826 
   C  21    3.6056     1.7320     2.6457     6.2450     5.1962     5.2915 
   C  22    3.6056     3.0000     2.6458     6.0000     4.5826     5.0000 
   C  23    4.5826     1.0000     1.7320     7.2111     6.0828     6.2450 
   C  24    4.5827     2.6457     1.7320     7.0000     5.5678     6.0000 
   C  25    5.0001     1.7320     1.0000     7.5498     6.2450     6.5575 
   H  26    2.3715     6.9559     7.0643     2.2901     0.6200     1.6200 
   H  27    1.6278     6.9001     7.6120     1.0812     1.5967     0.6200 
   H  28    1.1266     6.3803     6.9482     1.5968     1.0812     0.6200 
   H  29    4.0760     9.3136     9.7115     1.5968     2.5068     2.3451 
   H  30    3.7220     9.0123     9.5683     1.0813     2.5068     2.0295 
   H  31    2.7430     7.3024     7.3542     2.3716     0.8743     1.8397 
   H  32    4.0601     9.2024     9.4829     1.8397     2.2901     2.3716 
   H  33    2.0126     7.0812     7.9754     1.4158     2.3796     1.3894 
   H  34    4.2100     8.5255     8.3334     3.3533     2.2901     3.1408 
   H  35    5.0104    10.0650    10.2247     2.8292     3.1408     3.3533 
   H  36    4.8012    10.0333    10.7833     2.2900     3.9481     3.2836 
   H  37    2.2901     4.4726     4.4186     4.3433     2.8292     3.3533 
   H  38    1.7733     3.5191     4.3433     4.4186     3.5191     3.4849 
   H  39    3.4850     1.8396     3.1407     6.1257     5.2331     5.2101 
   H  40    3.4849     3.6200     3.1408     5.7153     4.2029     4.7206 
   H  41    5.0105     3.1407     1.8396     7.3297     5.8194     6.3328 
   H  42    5.2101     0.6200     2.6200     7.8437     6.9559     6.9386 
   H  43    6.3328     2.6200     0.6200     8.8161     7.4070     7.8169 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    1.0000     1.0001     0.0000 
   C  16    1.4142     2.9093     2.3942     0.0000 
   C  17    3.6055     2.6457     3.4641     3.8981     0.0000 
   C  18    4.5826     3.4641     4.3590     4.8916     1.0001     0.0000 
   C  19    5.2915     4.3589     5.1962     5.3785     1.7321     1.0000 
   C  20    6.2450     5.1961     6.0828     6.3765     2.6458     1.7320 
   C  21    7.0001     6.0828     6.9283     6.9757     3.4642     2.6458 
   C  22    6.5575     5.2915     6.2450     6.8841     3.0000     2.0000 
   C  23    7.9373     6.9282     7.8103     7.9619     4.3590     3.4641 
   C  24    7.5499     6.2450     7.2112     7.8819     4.0001     3.0000 
   C  25    8.1854     7.0000     7.9373     8.3740     4.5826     3.6055 
   H  26    2.3716     0.8743     1.8397     3.2836     1.8396     2.6009 
   H  27    2.0295     2.3451     2.5068     1.7618     2.1943     3.1671 
   H  28    2.3452     2.0295     2.5069     2.4655     1.4331     2.4267 
   H  29    0.6199     2.0295     1.0812     1.7679     4.1712     5.1331 
   H  30    0.6200     2.3451     1.5967     0.9736     4.0023     4.9969 
   H  31    2.2901     0.6200     1.6200     3.3410     2.2146     2.9436 
   H  32    0.8743     1.6200     0.6200     2.2456     4.0130     4.9340 
   H  33    2.4105     3.0771     3.0891     1.6200     2.7897     3.7025 
   H  34    2.8292     1.4158     1.8397     4.1762     3.6200     4.2101 
   H  35    1.8396     2.2901     1.4157     3.1085     4.8707     5.7415 
   H  36    2.1241     3.8543     3.0525     1.4158     5.2780     6.2766 
   H  37    4.8213     3.5191     4.4727     5.2789     1.4158     0.6200 
   H  38    5.2101     4.4726     5.2331     5.1360     1.8397     1.4158 
   H  39    6.9387     6.1648     6.9560     6.7905     3.5192     2.8292 
   H  40    6.1988     4.8399     5.8142     6.6375     2.7431     1.7732 
   H  41    7.8170     6.4222     7.4071     8.2415     4.3434     3.3533 
   H  42    8.6686     7.8743     8.6825     8.4760     5.2331     4.4726 
   H  43    9.3864     8.0774     9.0479     9.6775     5.8194     4.8212 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.7321     1.0001     0.0000 
   C  22    1.7320     1.0000     1.7321     0.0000 
   C  23    2.6458     1.7321     1.0000     2.0000     0.0000 
   C  24    2.6458     1.7321     2.0000     1.0001     1.7320     0.0000 
   C  25    3.0000     2.0000     1.7320     1.7321     1.0000     1.0000 
   H  26    3.5191     4.3318     5.2331     4.4186     6.0634     5.3763 
   H  27    3.6167     4.6148     5.2294     5.1440     6.2098     6.1382 
   H  28    2.9898     3.9715     4.6716     4.4224     5.6266     5.4215 
   H  29    5.8749     6.8164     7.5914     7.0886     8.5193     8.0746 
   H  30    5.6350     6.6108     7.3136     6.9906     8.2727     7.9887 
   H  31    3.8787     4.6695     5.5844     4.7100     6.3988     5.6520 
   H  32    5.7415     6.6486     7.4716     6.8428     8.3705     7.8144 
   H  33    3.9878     4.9828     5.4794     5.6179     6.4768     6.5945 
   H  34    5.1928     5.8809     6.8429     5.7415     7.5793     6.6019 
   H  35    6.6018     7.4715     8.3334     7.5792     9.2024     8.5255 
   H  36    6.7917     7.7888     8.3904     8.2747     9.3774     9.2742 
   H  37    1.4158     1.8396     2.8292     1.7732     3.5191     2.7431 
   H  38    0.6200     1.4158     1.8397     2.2901     2.8292     3.1408 
   H  39    1.8397     1.4158     0.6200     2.2901     1.4158     2.6200 
   H  40    1.8397     1.4158     2.2901     0.6200     2.6200     1.4158 
   H  41    3.1408     2.2901     2.6200     1.4158     2.2901     0.6200 
   H  42    3.5191     2.8292     1.8396     3.3533     1.4158     3.1407 
   H  43    4.3433     3.3533     3.1407     2.8292     2.2901     1.8396 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    6.1257     0.0000 
   H  27    6.6127     2.2128     0.0000 
   H  28    5.9534     1.6309     0.7971     0.0000 
   H  29    8.7386     2.7883     2.6462     2.9532     0.0000 
   H  30    8.5792     2.9379     2.1561     2.6463     0.7971     0.0000 
   H  31    6.4284     0.3800     2.4530     1.9444     2.6367     2.8867 
   H  32    8.5255     2.4522     2.7883     2.9379     0.5869     1.3134 
   H  33    6.9772     2.9968     0.7845     1.5162     2.9857     2.3335 
   H  34    7.4716     1.8397     3.7574     3.3700     2.8610     3.4355 
   H  35    9.2900     3.1644     3.7874     3.8988     1.3414     2.1355 
   H  36    9.7848     4.4240     3.1755     3.8528     2.0381     1.5096 
   H  37    3.4849     2.6458     3.6052     2.8283     5.3348     5.2854 
   H  38    3.3533     3.6793     3.3916     2.8665     5.8131     5.4932 
   H  39    2.2901     5.3421     5.0763     4.5937     7.5437     7.2049 
   H  40    2.2901     3.9755     4.9330     4.1751     6.7045     6.6653 
   H  41    1.4158     5.5678     6.5195     5.7762     8.3168     8.2853 
   H  42    2.2901     7.0383     6.7848     6.3235     9.2748     8.9244 
   H  43    1.4158     7.2111     7.9227     7.2283     9.9138     9.8173 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.2400     0.0000 
   H  33    3.2291     3.2546     0.0000 
   H  34    1.4674     2.2901     4.4927     0.0000 
   H  35    2.8736     1.0000     4.2448     2.3715     0.0000 
   H  36    4.3924     2.6246     2.9788     4.8818     3.1268     0.0000 
   H  37    2.9436     5.0728     4.2008     4.0602     5.8080     6.6332 
   H  38    4.0538     5.7415     3.6542     5.4400     6.6486     6.5508 
   H  39    5.7073     7.4716     5.2416     7.0324     8.3705     8.1965 
   H  40    4.2419     6.4222     5.4740     5.1962     7.1151     8.0039 
   H  41    5.8142     8.0196     7.0204     6.6487     8.6784     9.6163 
   H  42    7.3968     9.2024     6.8988     8.6784    10.0957     9.8718 
   H  43    7.4796     9.6526     8.3310     8.3705    10.3524    11.0789 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.9436     0.0000 
   H  39    3.1269     1.7321     0.0000 
   H  40    1.3800     2.4522     2.8059     0.0000 
   H  41    3.0000     3.6739     3.2400     1.6200     0.0000 
   H  42    4.6666     3.4641     1.7320     3.9665     3.6739     0.0000 
   H  43    4.5826     4.7432     3.6739     3.2380     1.7320     3.2400 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
   O   1   -0.4554623405
   O   2   -0.3772028574
   O   3   -0.3855586715
   O   4   -0.3889993169
   O   5   -0.4786207170
   O   6   -0.2477546982
   O   7   -0.2456133712
   O   8   -0.5032784089
   O   9   -0.5032901513
   C  10    0.1676802098
   C  11    0.1346440751
   C  12    0.0263682199
   C  13    0.0152536754
   C  14    0.1179768953
   C  15    0.0876723588
   C  16    0.3369807810
   C  17    0.3322923285
   C  18    0.0230631868
   C  19   -0.0477261179
   C  20   -0.0211346052
   C  21   -0.0093765442
   C  22   -0.0509095350
   C  23    0.1587770405
   C  24   -0.0159724386
   C  25    0.1582486720
   H  26    0.0761966665
   H  27    0.0335088203
   H  28    0.0335088203
   H  29    0.0324221237
   H  30    0.0324221237
   H  31    0.0656238187
   H  32    0.0621228821
   H  33    0.2108998863
   H  34    0.2100497515
   H  35    0.2098917613
   H  36    0.2951465200
   H  37    0.0688914955
   H  38    0.0625627287
   H  39    0.0661070720
   H  40    0.0624594832
   H  41    0.0655329008
   H  42    0.2922978446
   H  43    0.2922976317


BOND ANGLES
  11    1   17   C3   O3   C2    119.999
  10    2   33   C3   O3   HO    120.001
  14    3   34   C3   O3   HO    119.997
  15    4   35   C3   O3   HO    119.998
  16    5   36   C2   O3   HO    120.002
  23    8   42  Car   O3   HO    120.001
  25    9   43  Car   O3   HO    120.001
   2   10   12   O3   C3   C3     90.000
   2   10   13   O3   C3   C3    149.999
   2   10   16   O3   C3   C2     60.001
  12   10   13   C3   C3   C3    120.001
  12   10   16   C3   C3   C2    150.001
  13   10   16   C3   C3   C2     89.997
   1   11   12   O3   C3   C3    120.001
   1   11   14   O3   C3   C3    119.999
   1   11   26   O3   C3   HC     59.999
  12   11   14   C3   C3   C3    120.001
  12   11   26   C3   C3   HC    179.974
  14   11   26   C3   C3   HC     59.999
  10   12   11   C3   C3   C3    120.001
  10   12   27   C3   C3   HC     79.995
  10   12   28   C3   C3   HC    160.002
  11   12   27   C3   C3   HC    160.004
  11   12   28   C3   C3   HC     79.997
  27   12   28   HC   C3   HC     80.007
  10   13   15   C3   C3   C3    119.998
  10   13   29   C3   C3   HC    160.007
  10   13   30   C3   C3   HC     79.998
  15   13   29   C3   C3   HC     79.995
  15   13   30   C3   C3   HC    160.004
  29   13   30   HC   C3   HC     80.009
   3   14   11   O3   C3   C3    120.001
   3   14   15   O3   C3   C3    119.998
   3   14   31   O3   C3   HC     59.998
  11   14   15   C3   C3   C3    120.001
  11   14   31   C3   C3   HC     60.002
  15   14   31   C3   C3   HC    179.974
   4   15   13   O3   C3   C3    120.001
   4   15   14   O3   C3   C3    120.001
   4   15   32   O3   C3   HC     60.002
  13   15   14   C3   C3   C3    119.998
  13   15   32   C3   C3   HC     59.998
  14   15   32   C3   C3   HC    179.974
   5   16    6   O3   C2   O2    120.001
   5   16   10   O3   C2   C3    120.001
   6   16   10   O2   C2   C3    119.999
   1   17    7   O3   C2   O2    120.001
   1   17   18   O3   C2   C2    120.001
   7   17   18   O2   C2   C2    119.998
  17   18   19   C2   C2   C2    120.001
  17   18   37   C2   C2   HC    119.998
  19   18   37   C2   C2   HC    120.001
  18   19   20   C2   C2  Car    119.999
  18   19   38   C2   C2   HC    120.001
  20   19   38  Car   C2   HC    120.001
  19   20   21   C2  Car  Car    120.001
  19   20   22   C2  Car  Car    120.001
  21   20   22  Car  Car  Car    119.998
  20   21   23  Car  Car  Car    120.001
  20   21   39  Car  Car   HC    119.998
  23   21   39  Car  Car   HC    120.001
  20   22   24  Car  Car  Car    119.998
  20   22   40  Car  Car   HC    120.002
  24   22   40  Car  Car   HC    120.000
   8   23   21   O3  Car  Car    119.999
   8   23   25   O3  Car  Car    120.001
  21   23   25  Car  Car  Car    120.001
  22   24   25  Car  Car  Car    120.001
  22   24   41  Car  Car   HC    119.998
  25   24   41  Car  Car   HC    120.001
   9   25   23   O3  Car  Car    120.001
   9   25   24   O3  Car  Car    119.999
  23   25   24  Car  Car  Car    120.001


TORSION ANGLES
  12   11    1   17      0.026
  14   11    1   17    179.974
  26   11    1   17    179.974
  11    1   17    7      0.026
  11    1   17   18    179.974
  12   10    2   33      0.026
  13   10    2   33    179.974
  16   10    2   33    179.974
  11   14    3   34    179.974
  15   14    3   34      0.026
  31   14    3   34    179.974
  13   15    4   35      0.026
  14   15    4   35    179.974
  32   15    4   35      0.026
  36    5   16    6      0.026
  36    5   16   10    179.974
  42    8   23   21      0.026
  42    8   23   25    179.974
  43    9   25   23    179.974
  43    9   25   24      0.026
   2   10   12   11    179.974
   2   10   12   27      0.026
   2   10   12   28      0.026
  13   10   12   11      0.026
  13   10   12   27    179.974
  13   10   12   28    179.974
  16   10   12   11    179.974
  16   10   12   27      0.026
  16   10   12   28      0.026
   2   10   13   15    179.974
   2   10   13   29      0.026
   2   10   13   30      0.026
  12   10   13   15      0.026
  12   10   13   29    179.974
  12   10   13   30    179.974
  16   10   13   15    179.974
  16   10   13   29      0.026
  16   10   13   30      0.026
   2   10   16    5    179.974
   2   10   16    6      0.026
  12   10   16    5    179.974
  12   10   16    6      0.026
  13   10   16    5      0.026
  13   10   16    6    179.974
   1   11   12   10    179.974
   1   11   12   27      0.026
   1   11   12   28      0.026
  14   11   12   10      0.026
  14   11   12   27    179.974
  14   11   12   28    179.974
  26   11   12   10    180.000
  26   11   12   27    180.000
  26   11   12   28    180.000
   1   11   14    3      0.026
   1   11   14   15    179.974
   1   11   14   31      0.026
  12   11   14    3    179.974
  12   11   14   15      0.026
  12   11   14   31    179.974
  26   11   14    3      0.026
  26   11   14   15    179.974
  26   11   14   31      0.026
  10   13   15    4    179.974
  10   13   15   14      0.026
  10   13   15   32    179.974
  29   13   15    4      0.026
  29   13   15   14    179.974
  29   13   15   32      0.026
  30   13   15    4      0.026
  30   13   15   14    179.974
  30   13   15   32      0.026
   3   14   15    4      0.026
   3   14   15   13    179.974
   3   14   15   32    179.974
  11   14   15    4    179.974
  11   14   15   13      0.026
  11   14   15   32      0.026
  31   14   15    4      0.026
  31   14   15   13    179.974
  31   14   15   32    179.974
   1   17   18   19    179.974
   1   17   18   37      0.026
   7   17   18   19      0.026
   7   17   18   37    179.974
  17   18   19   20    179.974
  17   18   19   38      0.026
  37   18   19   20      0.026
  37   18   19   38    179.974
  18   19   20   21    179.974
  18   19   20   22      0.026
  38   19   20   21      0.026
  38   19   20   22    179.974
  19   20   21   23    179.974
  19   20   21   39      0.026
  22   20   21   23      0.026
  22   20   21   39    179.974
  19   20   22   24    179.974
  19   20   22   40      0.026
  21   20   22   24      0.026
  21   20   22   40    179.974
  20   21   23    8    179.974
  20   21   23   25      0.026
  39   21   23    8      0.026
  39   21   23   25    179.974
  20   22   24   25      0.026
  20   22   24   41    179.974
  40   22   24   25    179.974
  40   22   24   41      0.026
   8   23   25    9      0.026
   8   23   25   24    179.974
  21   23   25    9    179.974
  21   23   25   24      0.026
  22   24   25    9    179.974
  22   24   25   23      0.026
  41   24   25    9      0.026
  41   24   25   23    179.974


CHIRAL ATOMS
  41   24   25   23    179.974
  41   24   25   23    179.974
  41   24   25   23    179.974
  41   24   25   23    179.974