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Isochlorogenic acid A
Isochlorogenic acid A ID: API-45776
CAS:2450-53-5
Supplier:APIchem

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SMILES:c1(c(ccc(c1)/C=C/C(=O)O[C@H]1[C@@H]([C@@H](C[C@@](C1)(C)C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O	ChemMol.com
FORMULA: C26H26O11
MASS: 514.4780
EXACT MASS: 514.1475117
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4308     0.8254     0.0000 
   C   4    1.6520     1.4313     0.8272     0.0000 
   C   5    1.4272     1.6525     1.4340     0.8305     0.0000 
   C   6    0.8228     1.4305     1.6530     1.4328     0.8242     0.0000 
   O   7    0.8250     1.4303     2.1842     2.4770     2.1804     1.4264 
   O   8    1.4313     0.8250     1.4296     2.1854     2.4775     2.1836 
   C   9    2.1807     2.4775     2.1880     1.4338     0.8250     1.4283 
   C  10    2.8561     2.9772     2.4801     1.6529     1.4289     2.1820 
   C  11    3.5942     3.7833     3.3052     2.4780     2.1828     2.8573 
   O  12    4.2851     4.3682     3.7855     2.9764     2.8579     3.5954 
   O  13    3.7784     4.1275     3.7859     2.9786     2.4750     2.9741 
   C  14    5.0164     5.1548     4.5983     3.7827     3.5961     4.2862 
   C  15    5.7139     5.7771     5.1558     4.3661     4.2867     5.0178 
   C  16    6.4390     6.5474     5.9498     5.1499     5.0155     5.7129 
   C  17    6.5470     6.7555     6.2329     5.4116     5.1525     5.7755 
   C  18    5.9480     6.2316     5.7800     4.9528     4.5940     5.1528 
   C  19    5.1476     5.4098     4.9523     4.1251     3.7780     4.3626 
   C  20    6.2293     6.6049     6.2354     5.4149     4.9523     5.4126 
   C  21    6.7727     7.0489     6.5805     5.7538     5.4151     5.9775 
   O  22    7.2107     7.4062     6.8667     6.0493     5.8119     6.4420 
   O  23    7.2304     7.5774     7.1689     6.3432     5.9270     6.4174 
   O  24    7.1391     7.1899     6.5471     5.7709     5.7119     6.4395 
   C  25    7.1848     7.1403     6.4399     5.7090     5.7694     6.5424 
   C  26    6.5397     6.4379     5.7110     5.0101     5.1454     5.9420 
   O  27    7.9481     7.8647     7.1400     6.4356     6.5422     7.3265 
   O  28    5.7673     5.7114     5.0152     4.2801     4.3594     5.1456 
   C  29    6.7427     6.5405     5.7677     5.1413     5.4016     6.2197 
   C  30    6.2172     5.9399     5.1431     4.5808     4.9406     5.7648 
   C  31    5.3989     5.1442     4.3582     3.7689     4.1153     4.9395 
   C  32    4.9371     4.5833     3.7707     3.2852     3.7688     4.5806 
   C  33    5.3953     4.9370     4.1115     3.7632     4.3526     5.1379 
   C  34    6.2181     5.7662     4.9408     4.5802     5.1430     5.9389 
   C  35    6.5876     6.2183     5.3996     4.9357     5.3990     6.2167 
   O  36    6.7431     6.2200     5.4005     5.1391     5.7665     6.5385 
   O  37    5.1369     4.5789     3.7653     3.5776     4.2737     5.0035 

              O   7      O   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.6516     0.0000 
   C   9    2.8547     3.3025     0.0000 
   C  10    3.5934     3.7839     0.8250     0.0000 
   C  11    4.2837     4.5967     1.4290     0.8251     0.0000 
   O  12    5.0155     5.1558     2.1828     1.4290     0.8250     0.0000 
   O  13    4.3615     4.9525     1.6500     1.4290     0.8250     1.4290 
   C  14    5.7126     5.9527     2.8579     2.1828     1.4289     0.8250 
   C  15    6.4407     6.5514     3.5964     2.8578     2.1832     1.4288 
   C  16    7.1393     7.3328     4.2846     3.5931     2.8556     2.1793 
   C  17    7.1898     7.5644     4.3663     3.7805     2.9747     2.4736 
   C  18    6.5457     7.0521     3.7814     3.2999     2.4748     2.1811 
   C  19    5.7690     6.2289     2.9721     2.4722     1.6471     1.4260 
   C  20    6.7521     7.4298     4.1273     3.7818     2.9753     2.8568 
   C  21    7.3685     7.8678     4.6046     4.1027     3.2790     2.9023 
   O  22    7.8572     8.2115     5.0302     4.4291     3.6309     3.0886 
   O  23    7.7683     8.4017     5.1037     4.6938     3.8718     3.6078 
   O  24    7.8637     7.9547     5.0152     4.2830     3.5933     2.8540 
   C  25    7.9481     7.8669     5.1476     4.3605     3.7771     2.9705 
   C  26    7.3238     7.1406     4.5878     3.7748     3.2959     2.4709 
   O  27    8.7226     8.5696     5.9444     5.1468     4.5898     3.7765 
   O  28    6.5399     6.4406     3.7754     2.9691     2.4709     1.6460 
   C  29    7.5508     7.1861     4.9432     4.1183     3.7761     2.9708 
   C  30    7.0373     6.5410     4.5857     3.7733     3.5914     2.8548 
   C  31    6.2174     5.7695     3.7718     2.9661     2.8514     2.1779 
   C  32    5.7621     5.1449     3.5853     2.8479     2.9670     2.4700 
   C  33    6.2142     5.3997     4.2758     3.5864     3.7738     3.2959 
   C  34    7.0385     6.2226     5.0104     4.2797     4.3602     3.7769 
   C  35    7.4126     6.7452     5.1425     4.3564     4.2796     3.5903 
   O  36    7.5518     6.5943     5.7086     5.0119     5.1473     4.5900 
   O  37    5.9343     4.9385     4.3547     3.7718     4.1191     3.7778 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    1.6500     0.0000 
   C  15    2.4765     0.8265     0.0000 
   C  16    2.9743     1.4267     0.8214     0.0000 
   C  17    2.8599     1.6486     1.4273     0.8254     0.0000 
   C  18    2.1842     1.4265     1.6491     1.4290     0.8259     0.0000 
   C  19    1.4270     0.8227     1.4307     1.6520     1.4329     0.8277 
   C  20    2.4773     2.1805     2.4741     2.1828     1.4293     0.8250 
   C  21    3.0073     2.0943     2.0276     1.4572     0.6346     0.8248 
   O  22    3.5265     2.2688     1.8852     1.1002     0.6680     1.4288 
   O  23    3.4594     2.8316     2.8465     2.2716     1.4566     1.4287 
   O  24    3.7801     2.1807     1.4252     0.8249     1.4287     2.1828 
   C  25    4.1237     2.4736     1.6472     1.4289     2.1827     2.8579 
   C  26    3.7786     2.1822     1.4278     1.6500     2.4754     2.9745 
   O  27    4.9487     3.2987     2.4722     2.1827     2.8577     3.5961 
   O  28    2.9724     1.4289     0.8258     1.4290     2.1835     2.4749 
   C  29    4.3629     2.8578     2.1823     2.4750     3.3004     3.7806 
   C  30    4.2837     2.9753     2.4758     2.9746     3.7812     4.1249 
   C  31    3.5906     2.4734     2.1815     2.8547     3.5937     3.7774 
   C  32    3.7736     2.9725     2.8564     3.5921     4.2837     4.3613 
   C  33    4.5870     3.7794     3.5953     4.2838     5.0161     5.1490 
   C  34    5.1474     4.1234     3.7781     4.3607     5.1483     5.4060 
   C  35    5.0121     3.7775     3.2962     3.7755     4.5890     4.9453 
   O  36    5.9448     4.9484     4.5905     5.1468     5.9448     6.2246 
   O  37    4.9441     4.3651     4.2869     5.0157     5.7142     5.7725 

              C  19      C  20      C  21      O  22      O  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.4309     0.0000 
   C  21    1.6390     1.0012     0.0000 
   O  22    2.0997     1.8225     0.8250     0.0000 
   O  23    2.2377     1.0231     0.8250     1.4290     0.0000 
   O  24    2.4769     2.8580     1.9720     1.2881     2.6990     0.0000 
   C  25    2.9759     3.5962     2.7660     2.1127     3.5162     0.8250 
   C  26    2.8584     3.7806     3.1061     2.6114     3.9138     1.4290 
   O  27    3.7821     4.2870     3.3850     2.6371     4.0657     1.4290 
   O  28    2.1827     3.2999     2.8075     2.5240     3.6322     1.6500 
   C  29    3.5963     4.5934     3.9308     3.4155     4.7369     2.1828 
   C  30    3.7802     4.9499     4.4147     4.0079     5.2378     2.8579 
   C  31    3.2961     4.5902     4.2069     3.9484     5.0277     2.9716 
   C  32    3.7752     5.1479     4.8750     4.6922     5.6834     3.7768 
   C  33    4.5891     5.9460     5.6229     5.3768     6.4398     4.3625 
   C  34    4.9461     6.2248     5.7762     5.4162     6.6012     4.2811 
   C  35    4.5888     5.7703     5.2234     4.7855     6.0445     3.5907 
   O  36    5.7711     7.0448     6.5756     6.1846     7.4004     5.0117 
   O  37    5.1481     6.5456     6.3041     6.1150     7.1102     5.1495 

              C  25      C  26      O  27      O  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    0.8250     0.0000 
   O  27    0.8250     1.4290     0.0000 
   O  28    1.4289     0.8249     2.1827     0.0000 
   C  29    1.4290     0.8250     1.6501     1.4289     0.0000 
   C  30    2.1827     1.4289     2.4750     1.6500     0.8249     0.0000 
   C  31    2.4723     1.6473     2.9724     1.4257     1.4275     0.8253 
   C  32    3.2966     2.4715     3.7777     2.1788     2.1802     1.4271 
   C  33    3.7778     2.9717     4.1225     2.8549     2.4724     1.6475 
   C  34    3.5899     2.8522     3.7739     2.9702     2.1763     1.4233 
   C  35    2.8524     2.1774     2.9692     2.4704     1.4234     0.8204 
   O  36    4.2797     3.5897     4.3572     3.7760     2.8507     2.1770 
   O  37    4.5908     3.7779     4.9474     3.5935     3.2974     2.4724 

              C  31      C  32      C  33      C  34      C  35      O  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    0.8242     0.0000 
   C  33    1.4291     0.8259     0.0000 
   C  34    1.6500     1.4318     0.8293     0.0000 
   C  35    1.4283     1.6505     1.4306     0.8229     0.0000 
   O  36    2.4750     2.1858     1.4328     0.8250     1.4273     0.0000 
   O  37    2.1832     1.4305     0.8250     1.4334     2.1843     1.6558 

              O  37
              -----------
   O  37    0.0000 



ATOMIC CHARGES
   C   1    0.2342541643
   C   2    0.2342541587
   C   3    0.0453952789
   C   4    0.0034952269
   C   5    0.0035998946
   C   6    0.0453966304
   O   7   -0.2831433020
   O   8   -0.2831433020
   C   9    0.0067532032
   C  10    0.0818703500
   C  11    0.3413798314
   O  12   -0.4463983228
   O  13   -0.2448917774
   C  14    0.2034186165
   C  15    0.2312655514
   C  16    0.2034186165
   C  17    0.0572709524
   C  18    0.1009001463
   C  19    0.0572709524
   C  20    0.0114977255
   C  21    0.3640364475
   O  22   -0.2456799533
   O  23   -0.2456799533
   O  24   -0.4463983228
   C  25    0.3413798314
   C  26    0.0818703500
   O  27   -0.2448917774
   O  28   -0.2153631703
   C  29    0.0067532032
   C  30    0.0035998946
   C  31    0.0034952269
   C  32    0.0453952789
   C  33    0.2342541587
   C  34    0.2342541643
   C  35    0.0453966304
   O  36   -0.2831433020
   O  37   -0.2831433020


BOND ANGLES
   2    1    6  Car  Car  Car    120.194
   6    1    7  Car  Car   O3    119.905
   2    1    7  Car  Car   O3    119.900
   1    2    3  Car  Car  Car    119.924
   3    2    8  Car  Car   O3    120.041
   1    2    8  Car  Car   O3    120.036
   2    3    4  Car  Car  Car    120.016
   3    4    5  Car  Car  Car    119.778
   4    5    6  Car  Car  Car    119.969
   4    5    9  Car  Car   C2    120.017
   6    5    9  Car  Car   C2    120.014
   1    6    5  Car  Car  Car    120.120
   5    9   10  Car   C2   C2    119.999
   9   10   11   C2   C2   C2    120.002
  10   11   12   C2   C2   O3    120.002
  10   11   13   C2   C2   O2    119.991
  12   11   13   O3   C2   O2    120.007
  11   12   14   C2   O3   C3    119.999
  12   14   15   O3   C3   C3    119.803
  12   14   19   O3   C3   C3    119.862
  15   14   19   C3   C3   C3    120.336
  14   15   28   C3   C3   O3    119.724
  16   15   28   C3   C3   O3    120.336
  14   15   16   C3   C3   C3    119.940
  17   16   24   C3   C3   O3    119.926
  15   16   17   C3   C3   C3    120.156
  15   16   24   C3   C3   O3    119.918
  16   17   18   C3   C3   C3    119.848
  17   18   19   C3   C3   C3    120.113
  17   18   20   C3   C3   C3    119.945
  17   18   21   C3   C3  Cac     45.220
  19   18   20   C3   C3   C3    119.942
  19   18   21   C3   C3  Cac    165.334
  20   18   21   C3   C3  Cac     74.724
  14   19   18   C3   C3   C3    119.608
  18   21   22   C3  Cac O.co2    120.003
  18   21   23   C3  Cac O.co2    119.993
  22   21   23 O.co2  Cac O.co2    120.004
  16   24   25   C3   O3   C2    120.002
  24   25   26   O3   C2   C2    119.999
  24   25   27   O3   C2   O2    119.999
  26   25   27   C2   C2   O2    120.002
  25   26   29   C2   C2   C2    119.999
  26   29   30   C2   C2  Car    120.002
  29   30   31   C2  Car  Car    119.776
  29   30   35   C2  Car  Car    119.793
  31   30   35  Car  Car  Car    120.431
  30   31   32  Car  Car  Car    119.804
  31   32   33  Car  Car  Car    120.009
  32   33   34  Car  Car  Car    119.780
  32   33   37  Car  Car   O3    120.109
  34   33   37  Car  Car   O3    120.112
  33   34   35  Car  Car  Car    119.966
  33   34   36  Car  Car   O3    120.016
  35   34   36  Car  Car   O3    120.018
  30   35   34  Car  Car  Car    120.010


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


CHIRAL ATOMS
  14   15   16   24    179.974
  14   15   16   24    179.974
  14   15   16   24    179.974
  14   15   16   24    179.974