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Cryptochlorogenic acid |
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ID: API-42777 CAS:905-99-7 Supplier:APIchem SMILES:O(C1[C@H](O)CC(O)(C[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 3.8982 0.0000
O 3 2.0000 3.6327 0.0000
O 4 2.0000 3.1196 3.4641 0.0000
O 5 4.1468 2.0000 2.8754 4.3197 0.0000
O 6 4.7320 1.0000 4.1144 4.1143 1.7320 0.0000
O 7 1.7320 4.0576 3.6055 1.0000 5.0390 5.0390
O 8 6.0828 9.3484 7.9373 6.2450 10.1611 10.3301
O 9 6.2450 9.9426 7.8102 7.0000 10.3819 10.8709
C 10 3.0000 1.0000 2.6458 2.6457 1.7320 1.7320
C 11 1.0000 2.9093 1.7321 1.7320 3.2348 3.7320
C 12 2.6458 1.9319 1.7320 3.0000 1.5059 2.3941
C 13 2.6457 1.4142 3.0000 1.7320 2.7320 2.3941
C 14 1.7321 2.7321 1.0000 2.6458 2.4494 3.3460
C 15 1.7320 2.3941 2.6458 1.0000 3.3460 3.3460
C 16 3.8982 1.0000 3.1196 3.6326 1.0000 1.0000
C 17 1.0000 4.3813 3.0000 1.7320 4.9659 5.3032
C 18 1.7320 5.3785 3.6056 2.6457 5.8645 6.2919
C 19 2.6457 5.9940 4.5826 3.0000 6.6974 6.9512
C 20 3.4641 6.9757 5.2915 4.0000 7.5887 7.9236
C 21 4.3589 7.6590 6.2450 4.5826 8.4292 8.6322
C 22 3.6055 7.3751 5.1962 4.5826 7.7367 8.2774
C 23 5.1961 8.6251 7.0000 5.5678 9.3158 9.5906
C 24 4.5826 8.3740 6.0828 5.5678 8.6941 9.2725
C 25 5.2915 8.9512 6.9282 6.0000 9.4367 9.8849
H 26 0.8743 3.3410 1.2347 2.2901 3.3188 4.0775
H 27 2.8113 2.4655 1.4155 3.4977 1.4739 2.7667
H 28 3.2657 1.7618 2.1829 3.4977 0.8898 1.9705
H 29 3.2657 0.9735 3.4977 2.1829 2.6944 1.9704
H 30 2.8113 1.7679 3.4977 1.4155 3.3214 2.7667
H 31 1.2347 3.2837 0.8743 2.6009 3.0525 3.9482
H 32 1.2346 3.0083 2.6009 0.8743 3.8097 3.9481
H 33 4.0250 0.6200 4.0433 2.9306 2.6200 1.4158
H 34 2.6200 3.7684 0.6200 4.0130 2.6692 4.1059
H 35 2.6200 3.1085 4.0131 0.6201 4.5540 4.1059
H 36 4.7604 2.3716 3.4038 4.9118 0.6200 1.8397
H 37 1.8397 5.6786 3.4849 3.1408 5.9634 6.5503
H 38 2.8292 5.8308 4.8213 2.7431 6.7138 6.8111
H 39 4.4726 7.5320 6.4222 4.4187 8.4422 8.5198
H 40 3.2069 7.0581 4.6695 4.4187 7.2892 7.9288
H 41 4.8212 8.6777 6.1648 5.9770 8.8667 9.5477
H 42 6.1647 9.2446 8.0774 6.1257 10.1718 10.2363
H 43 6.4222 10.1997 7.8743 7.3297 10.5268 11.1065
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 3.4641 8.7178 9.1651 0.0000
C 11 2.0000 6.9282 7.2111 2.0000 0.0000
C 12 3.6056 8.6603 8.8882 1.0001 1.7321 0.0000
C 13 2.6457 7.9373 8.5440 1.0000 1.7320 1.7321
C 14 3.0000 7.8103 7.9373 1.7321 1.0001 1.0000
C 15 1.7320 7.0000 7.5498 1.7320 1.0000 2.0000
C 16 4.4641 9.7119 10.1153 1.0000 2.9093 1.4142
C 17 1.0000 5.1962 5.5678 3.6055 1.7320 3.4641
C 18 1.7320 4.3589 4.5826 4.5826 2.6457 4.3589
C 19 2.0000 3.4641 4.0000 5.2915 3.4641 5.1962
C 20 3.0000 2.6458 3.0000 6.2450 4.3589 6.0828
C 21 3.6055 1.7321 2.6457 7.0000 5.1961 6.9282
C 22 3.6055 3.0000 2.6457 6.5574 4.5826 6.2450
C 23 4.5826 1.0001 1.7320 7.9372 6.0827 7.8102
C 24 4.5826 2.6458 1.7320 7.5498 5.5678 7.2111
C 25 5.0000 1.7321 1.0000 8.1853 6.2450 7.9373
H 26 2.3716 6.9559 7.0643 2.3716 0.6201 1.8397
H 27 4.0023 8.8914 8.9848 1.5968 2.0295 0.6199
H 28 4.1712 9.2715 9.5074 1.0813 2.3451 0.6200
H 29 3.1512 8.4274 9.1061 1.0812 2.3451 2.0295
H 30 2.4059 7.6548 8.3962 1.5968 2.0295 2.3452
H 31 2.7431 7.3024 7.3542 2.2901 0.8744 1.6200
H 32 1.2346 6.4284 6.9343 2.2901 0.8743 2.3716
H 33 3.9141 9.1706 9.8850 1.4158 3.0771 2.4105
H 34 4.2100 8.5255 8.3333 2.8292 2.2901 1.8396
H 35 1.4158 6.4222 7.3297 2.8292 2.2901 3.3533
H 36 5.6508 10.7810 10.9894 2.2900 3.8543 2.1241
H 37 2.2901 4.4727 4.4187 4.8212 2.8292 4.4726
H 38 1.7733 3.5191 4.3433 5.2100 3.5192 5.2331
H 39 3.4849 1.8397 3.1408 6.9386 5.2330 6.9559
H 40 3.4849 3.6201 3.1408 6.1987 4.2029 5.8142
H 41 5.0104 3.1409 1.8397 7.8169 5.8193 7.4070
H 42 5.2100 0.6200 2.6200 8.6686 6.9559 8.6824
H 43 6.3328 2.6200 0.6200 9.3864 7.4070 9.0479
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 2.0000 0.0000
C 15 1.0000 1.7321 0.0000
C 16 1.9318 2.3942 2.7320 0.0000
C 17 3.0000 2.6458 2.0000 4.5747 0.0000
C 18 4.0000 3.4641 3.0000 5.5371 1.0000 0.0000
C 19 4.5826 4.3589 3.6055 6.2763 1.7320 1.0000
C 20 5.5678 5.1962 4.5826 7.2197 2.6457 1.7320
C 21 6.2450 6.0828 5.2915 7.9910 3.4641 2.6457
C 22 6.0000 5.2915 5.0000 7.4916 3.0000 2.0000
C 23 7.2111 6.9282 6.2450 8.9212 4.3589 3.4641
C 24 7.0000 6.2450 6.0000 8.4768 4.0000 3.0000
C 25 7.5498 7.0000 6.5574 9.1426 4.5826 3.6055
H 26 2.2901 0.8743 1.6200 3.1762 1.8397 2.6009
H 27 2.3451 1.0812 2.5068 1.7679 3.7220 4.5429
H 28 2.0295 1.5967 2.5068 0.9736 4.0761 4.9779
H 29 0.6200 2.5068 1.5967 1.7618 3.5889 4.5875
H 30 0.6200 2.5069 1.0812 2.4655 2.9561 3.9399
H 31 2.3716 0.6200 1.8397 3.0084 2.2146 2.9436
H 32 1.6200 1.8397 0.6200 3.2836 1.3800 2.3800
H 33 1.3894 3.0891 2.3796 1.6200 4.3734 5.3720
H 34 3.3533 1.4157 3.1408 3.1085 3.6200 4.2100
H 35 1.8397 3.1409 1.4158 3.7684 2.2901 3.1408
H 36 3.2836 3.0525 3.9481 1.4158 5.5856 6.4811
H 37 4.3433 3.5191 3.3533 5.7362 1.4158 0.6201
H 38 4.4187 4.4727 3.4849 6.2078 1.8397 1.4158
H 39 6.1257 6.1648 5.2100 7.9373 3.5192 2.8292
H 40 5.7153 4.8399 4.7206 7.1045 2.7431 1.7733
H 41 7.3297 6.4222 6.3328 8.7155 4.3433 3.3533
H 42 7.8437 7.8743 6.9386 9.6677 5.2330 4.4726
H 43 8.8161 8.0774 7.8169 10.3162 5.8193 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 1.7320 1.0000 0.0000
C 22 1.7320 1.0000 1.7320 0.0000
C 23 2.6457 1.7320 1.0000 2.0000 0.0000
C 24 2.6457 1.7320 2.0000 1.0000 1.7320 0.0000
C 25 3.0000 2.0000 1.7320 1.7320 1.0000 1.0000
H 26 3.5192 4.3318 5.2330 4.4187 6.0634 5.3763
H 27 5.4394 6.2747 7.1639 6.3409 8.0066 7.2795
H 28 5.8077 6.7003 7.5395 6.8637 8.4267 7.8279
H 29 5.1245 6.1177 6.7558 6.5860 7.7334 7.5856
H 30 4.3997 5.3983 5.9981 5.9239 6.9829 6.9193
H 31 3.8787 4.6695 5.5843 4.7100 6.3988 5.6520
H 32 3.0074 3.9755 4.7100 4.3800 5.6519 5.3800
H 33 5.8978 6.8932 7.5128 7.3704 8.4956 8.3699
H 34 5.1927 5.8808 6.8428 5.7415 7.5792 6.6018
H 35 3.3533 4.3433 4.8212 5.0104 5.8193 5.9770
H 36 7.3173 8.2066 9.0491 8.3437 9.9344 9.2964
H 37 1.4158 1.8397 2.8292 1.7733 3.5192 2.7431
H 38 0.6201 1.4158 1.8397 2.2901 2.8292 3.1408
H 39 1.8397 1.4158 0.6201 2.2901 1.4158 2.6200
H 40 1.8397 1.4158 2.2901 0.6201 2.6200 1.4158
H 41 3.1408 2.2901 2.6200 1.4158 2.2901 0.6201
H 42 3.5192 2.8292 1.8397 3.3533 1.4158 3.1408
H 43 4.3433 3.3533 3.1407 2.8292 2.2900 1.8397
C 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
H 26 6.1257 0.0000
H 27 8.0586 1.9444 0.0000
H 28 8.5572 2.4530 0.7971 0.0000
H 29 8.1090 2.8867 2.6462 2.1561 0.0000
H 30 7.3967 2.6367 2.9532 2.6463 0.7971 0.0000
H 31 6.4284 0.3800 1.6309 2.2128 2.9379 2.7884
H 32 5.9434 1.4158 2.7883 2.9379 2.2128 1.6309
H 33 8.8871 3.5823 2.9857 2.3335 0.7845 1.5162
H 34 7.4716 1.8396 1.3414 2.1355 3.7874 3.8988
H 35 6.3328 2.8737 3.8988 3.7875 2.1356 1.3414
H 36 10.0479 3.9251 2.0381 1.5096 3.1755 3.8528
H 37 3.4849 2.6457 4.5738 5.0909 4.9496 4.3562
H 38 3.3533 3.6794 5.5403 5.8293 4.9190 4.1585
H 39 2.2901 5.3421 7.2408 7.5562 6.6013 5.8234
H 40 2.2901 3.9755 5.8670 6.4285 6.3172 5.6990
H 41 1.4158 5.5678 7.4252 8.0170 7.9281 7.2932
H 42 2.2901 7.0383 8.9534 9.2850 8.3040 7.5187
H 43 1.4158 7.2111 9.1032 9.6638 9.3933 8.7069
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 1.7321 0.0000
H 33 3.5862 2.9968 0.0000
H 34 1.4673 3.1644 4.2448 0.0000
H 35 3.1645 1.4674 2.8024 4.5380 0.0000
H 36 3.6472 4.4240 2.9788 3.1268 5.1190 0.0000
H 37 2.9435 2.7431 5.7309 4.0600 3.6740 6.5708
H 38 4.0539 2.9280 5.6736 5.4400 3.0000 7.3322
H 39 5.7073 4.6597 7.3381 7.0323 4.5826 9.0612
H 40 4.2418 4.1053 7.1002 5.1961 4.9004 7.8884
H 41 5.8142 5.7153 8.7120 6.6486 6.4201 9.4580
H 42 7.3969 6.3916 9.0280 8.6783 6.2450 10.7911
H 43 7.4796 7.1975 10.1763 8.3704 7.6953 11.1264
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 1.9437 0.0000
H 39 3.1270 1.7320 0.0000
H 40 1.3800 2.4523 2.8060 0.0000
H 41 3.0000 3.6740 3.2401 1.6200 0.0000
H 42 4.6667 3.4641 1.7320 3.9666 3.6740 0.0000
H 43 4.5826 4.7432 3.6739 3.2380 1.7321 3.2400
H 43
-----------
H 43 0.0000
ATOMIC CHARGES
O 1 -0.4530383745
O 2 -0.3772284893
O 3 -0.3879333023
O 4 -0.3879333023
O 5 -0.4786210728
O 6 -0.2477552684
O 7 -0.2456122141
O 8 -0.5032784089
O 9 -0.5032901513
C 10 0.1667329539
C 11 0.1548866023
C 12 0.0162298919
C 13 0.0162298919
C 14 0.0976785732
C 15 0.0976785732
C 16 0.3369428460
C 17 0.3323704417
C 18 0.0230643367
C 19 -0.0477261131
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 0.0786485517
H 27 0.0324584109
H 28 0.0324584109
H 29 0.0324584109
H 30 0.0324584109
H 31 0.0632064182
H 32 0.0632064182
H 33 0.2108994547
H 34 0.2099399157
H 35 0.2099399157
H 36 0.2951465179
H 37 0.0688915002
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
17 1 11 C2 O3 C3 120.001
1 11 14 O3 C3 C3 119.998
1 11 15 O3 C3 C3 120.001
1 11 26 O3 C3 HC 60.003
11 1 17 C3 O3 C2 120.001
1 17 18 O3 C2 C2 120.001
33 2 10 HO O3 C3 120.001
2 10 12 O3 C3 C3 149.999
2 10 13 O3 C3 C3 90.000
2 10 16 O3 C3 C2 60.001
10 2 33 C3 O3 HO 120.001
31 14 3 HC C3 O3 59.999
14 3 34 C3 O3 HO 119.998
32 15 4 HC C3 O3 59.999
15 4 35 C3 O3 HO 120.002
36 5 16 HO O3 C2 120.002
16 5 36 C2 O3 HO 120.002
42 8 23 HO O3 Car 120.000
8 23 25 O3 Car Car 120.001
23 8 42 Car O3 HO 120.000
43 9 25 HO O3 Car 120.002
25 9 43 Car O3 HO 120.002
13 10 12 C3 C3 C3 120.001
10 12 14 C3 C3 C3 119.998
10 12 27 C3 C3 HC 160.007
10 12 28 C3 C3 HC 79.998
16 10 12 C2 C3 C3 89.997
10 12 14 C3 C3 C3 119.998
10 12 27 C3 C3 HC 160.007
10 12 28 C3 C3 HC 79.998
12 10 13 C3 C3 C3 120.001
10 13 15 C3 C3 C3 120.001
10 13 29 C3 C3 HC 79.995
10 13 30 C3 C3 HC 160.002
16 10 13 C2 C3 C3 150.001
10 13 15 C3 C3 C3 120.001
10 13 29 C3 C3 HC 79.995
10 13 30 C3 C3 HC 160.002
12 10 16 C3 C3 C2 89.997
13 10 16 C3 C3 C2 150.001
15 11 14 C3 C3 C3 120.001
11 14 3 C3 C3 O3 120.001
11 14 31 C3 C3 HC 60.002
26 11 14 HC C3 C3 59.995
11 14 3 C3 C3 O3 120.001
11 14 31 C3 C3 HC 60.002
14 11 15 C3 C3 C3 120.001
11 15 4 C3 C3 O3 119.999
11 15 32 C3 C3 HC 59.999
26 11 15 HC C3 C3 179.974
11 15 4 C3 C3 O3 119.999
11 15 32 C3 C3 HC 59.999
14 11 26 C3 C3 HC 59.995
15 11 26 C3 C3 HC 179.974
27 12 14 HC C3 C3 79.995
12 14 3 C3 C3 O3 120.001
12 14 31 C3 C3 HC 179.974
28 12 14 HC C3 C3 160.004
12 14 3 C3 C3 O3 120.001
12 14 31 C3 C3 HC 179.974
14 12 27 C3 C3 HC 79.995
28 12 27 HC C3 HC 80.009
14 12 28 C3 C3 HC 160.004
27 12 28 HC C3 HC 80.009
29 13 15 HC C3 C3 160.004
13 15 4 C3 C3 O3 120.001
13 15 32 C3 C3 HC 179.974
30 13 15 HC C3 C3 79.997
13 15 4 C3 C3 O3 120.001
13 15 32 C3 C3 HC 179.974
15 13 29 C3 C3 HC 160.004
30 13 29 HC C3 HC 80.007
15 13 30 C3 C3 HC 79.997
29 13 30 HC C3 HC 80.007
3 14 31 O3 C3 HC 59.999
4 15 32 O3 C3 HC 59.999
37 18 19 HC C2 C2 120.002
18 19 20 C2 C2 Car 120.001
18 19 38 C2 C2 HC 120.002
19 18 37 C2 C2 HC 120.002
38 19 20 HC C2 Car 119.997
19 20 21 C2 Car Car 120.001
19 20 22 C2 Car Car 120.001
20 19 38 Car C2 HC 119.997
22 20 21 Car Car Car 119.999
20 21 23 Car Car Car 120.001
20 21 39 Car Car HC 120.002
21 20 22 Car Car Car 119.999
20 22 24 Car Car Car 120.001
20 22 40 Car Car HC 120.002
39 21 23 HC Car Car 119.997
21 23 25 Car Car Car 120.001
23 21 39 Car Car HC 119.997
40 22 24 HC Car Car 119.997
22 24 25 Car Car Car 120.001
22 24 41 Car Car HC 119.997
24 22 40 Car Car HC 119.997
41 24 25 HC Car Car 120.002
25 24 41 Car Car HC 120.002
TORSION ANGLES
17 1 11 14 179.974
17 1 11 15 0.026
17 1 11 26 179.974
11 1 17 7 0.026
11 1 17 18 179.974
33 2 10 12 179.974
33 2 10 13 0.026
33 2 10 16 179.974
11 14 3 34 179.974
12 14 3 34 0.026
31 14 3 34 179.974
11 15 4 35 179.974
13 15 4 35 0.026
32 15 4 35 179.974
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 14 179.974
2 10 12 27 0.026
2 10 12 28 0.026
13 10 12 14 0.026
13 10 12 27 179.974
13 10 12 28 179.974
16 10 12 14 179.974
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 0.026
12 10 16 6 179.974
13 10 16 5 179.974
13 10 16 6 0.026
1 11 14 3 0.026
1 11 14 12 179.974
1 11 14 31 0.026
15 11 14 3 179.974
15 11 14 12 0.026
15 11 14 31 179.974
26 11 14 3 0.026
26 11 14 12 179.974
26 11 14 31 0.026
1 11 15 4 0.026
1 11 15 13 179.974
1 11 15 32 0.026
14 11 15 4 179.974
14 11 15 13 0.026
14 11 15 32 179.974
26 11 15 4 179.974
26 11 15 13 0.026
26 11 15 32 179.974
10 12 14 3 179.974
10 12 14 11 0.026
10 12 14 31 180.000
27 12 14 3 0.026
27 12 14 11 179.974
27 12 14 31 180.000
28 12 14 3 0.026
28 12 14 11 179.974
28 12 14 31 180.000
10 13 15 4 179.974
10 13 15 11 0.026
10 13 15 32 180.000
29 13 15 4 0.026
29 13 15 11 179.974
29 13 15 32 180.000
30 13 15 4 0.026
30 13 15 11 179.974
30 13 15 32 180.000
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 14 is chiral: clockwise
C 15 is chiral: clockwise
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