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Neochlorogenic acid |
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ID: API-42778 CAS:906-33-2 Supplier:APIchem 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
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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
12 11 1 C3 C3 O3 120.001
11 1 17 C3 O3 C2 119.999
14 11 1 C3 C3 O3 119.999
11 1 17 C3 O3 C2 119.999
26 11 1 HC C3 O3 59.999
11 1 17 C3 O3 C2 119.999
12 10 2 C3 C3 O3 90.000
10 2 33 C3 O3 HO 120.001
13 10 2 C3 C3 O3 149.999
10 2 33 C3 O3 HO 120.001
16 10 2 C2 C3 O3 60.001
10 2 33 C3 O3 HO 120.001
15 14 3 C3 C3 O3 119.998
14 3 34 C3 O3 HO 119.997
31 14 3 HC C3 O3 59.998
14 3 34 C3 O3 HO 119.997
32 15 4 HC C3 O3 60.002
15 4 35 C3 O3 HO 119.998
36 5 16 HO O3 C2 120.002
16 5 36 C2 O3 HO 120.002
42 8 23 HO O3 Car 120.001
8 23 25 O3 Car Car 120.001
23 8 42 Car O3 HO 120.001
43 9 25 HO O3 Car 120.001
25 9 43 Car O3 HO 120.001
2 10 12 O3 C3 C3 90.000
10 12 27 C3 C3 HC 79.995
10 12 28 C3 C3 HC 160.002
13 10 12 C3 C3 C3 120.001
10 12 27 C3 C3 HC 79.995
10 12 28 C3 C3 HC 160.002
16 10 12 C2 C3 C3 150.001
10 12 27 C3 C3 HC 79.995
10 12 28 C3 C3 HC 160.002
2 10 13 O3 C3 C3 149.999
10 13 15 C3 C3 C3 119.998
10 13 29 C3 C3 HC 160.007
10 13 30 C3 C3 HC 79.998
12 10 13 C3 C3 C3 120.001
10 13 15 C3 C3 C3 119.998
10 13 29 C3 C3 HC 160.007
10 13 30 C3 C3 HC 79.998
16 10 13 C2 C3 C3 89.997
10 13 15 C3 C3 C3 119.998
10 13 29 C3 C3 HC 160.007
10 13 30 C3 C3 HC 79.998
2 10 16 O3 C3 C2 60.001
12 10 16 C3 C3 C2 150.001
13 10 16 C3 C3 C2 89.997
1 11 12 O3 C3 C3 120.001
11 12 27 C3 C3 HC 160.004
11 12 28 C3 C3 HC 79.997
14 11 12 C3 C3 C3 120.001
11 12 27 C3 C3 HC 160.004
11 12 28 C3 C3 HC 79.997
26 11 12 HC C3 C3 179.974
11 12 27 C3 C3 HC 160.004
11 12 28 C3 C3 HC 79.997
1 11 14 O3 C3 C3 119.999
11 14 3 C3 C3 O3 120.001
11 14 15 C3 C3 C3 120.001
11 14 31 C3 C3 HC 60.002
12 11 14 C3 C3 C3 120.001
11 14 3 C3 C3 O3 120.001
11 14 15 C3 C3 C3 120.001
11 14 31 C3 C3 HC 60.002
26 11 14 HC C3 C3 59.999
11 14 3 C3 C3 O3 120.001
11 14 15 C3 C3 C3 120.001
11 14 31 C3 C3 HC 60.002
1 11 26 O3 C3 HC 59.999
12 11 26 C3 C3 HC 179.974
14 11 26 C3 C3 HC 59.999
28 12 27 HC C3 HC 80.007
27 12 28 HC C3 HC 80.007
29 13 15 HC C3 C3 79.995
13 15 4 C3 C3 O3 120.001
13 15 32 C3 C3 HC 59.998
30 13 15 HC C3 C3 160.004
13 15 4 C3 C3 O3 120.001
13 15 32 C3 C3 HC 59.998
15 13 29 C3 C3 HC 79.995
30 13 29 HC C3 HC 80.009
15 13 30 C3 C3 HC 160.004
29 13 30 HC C3 HC 80.009
3 14 15 O3 C3 C3 119.998
14 15 4 C3 C3 O3 120.001
14 15 32 C3 C3 HC 179.974
31 14 15 HC C3 C3 179.974
14 15 4 C3 C3 O3 120.001
14 15 32 C3 C3 HC 179.974
3 14 31 O3 C3 HC 59.998
15 14 31 C3 C3 HC 179.974
4 15 32 O3 C3 HC 60.002
37 18 19 HC C2 C2 120.001
18 19 20 C2 C2 Car 119.999
18 19 38 C2 C2 HC 120.001
19 18 37 C2 C2 HC 120.001
38 19 20 HC C2 Car 120.001
19 20 21 C2 Car Car 120.001
19 20 22 C2 Car Car 120.001
20 19 38 Car C2 HC 120.001
22 20 21 Car Car Car 119.998
20 21 23 Car Car Car 120.001
20 21 39 Car Car HC 119.998
21 20 22 Car Car Car 119.998
20 22 24 Car Car Car 119.998
20 22 40 Car Car HC 120.002
39 21 23 HC Car Car 120.001
21 23 25 Car Car Car 120.001
23 21 39 Car Car HC 120.001
40 22 24 HC Car Car 120.000
22 24 25 Car Car Car 120.001
22 24 41 Car Car HC 119.998
24 22 40 Car Car HC 120.000
41 24 25 HC Car Car 120.001
25 24 41 Car Car HC 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
C 10 is chiral: clockwise
C 11 is chiral: counterclockwise
C 14 is chiral: counterclockwise
C 15 is chiral: counterclockwise
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