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Rosmarinic acid |
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ID: API-40533 CAS:537-15-5 Supplier:APIchem SMILES:O([C@H](Cc1cc(O)c(O)cc1)C(=O)O)C(=O)/C=C/c1cc(O)c(O)cc1 ChemMol.com FORMULA: C18H16O8
MASS: 360.3148
EXACT MASS: 360.0845175
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 2.0000 0.0000
O 3 5.1962 5.5677 0.0000
O 4 5.5678 5.1962 2.0000 0.0000
O 5 2.6457 1.7320 4.0000 3.4641 0.0000
O 6 1.7320 1.0000 6.2450 6.0828 2.6457 0.0000
O 7 6.0828 6.2450 11.2694 11.3578 7.9373 5.2915
O 8 6.2450 7.0000 11.3578 11.7898 8.5440 6.0000
C 9 1.7321 2.6458 3.4641 4.0000 2.0000 3.0000
C 10 1.0000 1.7320 4.3589 4.5826 1.7320 2.0000
C 11 2.6458 3.0000 2.6457 3.0000 1.7321 3.6056
C 12 3.4641 4.0000 1.7320 2.6457 2.6458 4.5826
C 13 3.0000 2.6457 3.0000 2.6458 1.0000 3.4641
C 14 1.7320 1.0000 4.5826 4.3589 1.0000 1.7320
C 15 4.3589 4.5826 1.0000 1.7320 3.0000 5.2915
C 16 4.0000 3.4641 2.6458 1.7321 1.7320 4.3589
C 17 4.5826 4.3589 1.7320 1.0000 2.6458 5.1962
C 18 1.0000 1.7320 6.0828 6.2450 3.0000 1.0000
C 19 3.4641 4.0000 8.6602 8.8882 5.5678 3.0000
C 20 1.7320 2.6457 6.9282 7.2111 4.0000 1.7320
C 21 2.6457 3.0000 7.8102 7.9373 4.5826 2.0000
C 22 4.3589 4.5826 9.5394 9.6437 6.2450 3.6055
C 23 3.6055 4.5826 8.7178 9.1652 6.0000 3.6055
C 24 5.1961 5.5678 10.3923 10.5830 7.2111 4.5826
C 25 4.5826 5.5678 9.6437 10.1489 7.0000 4.5826
C 26 5.2915 6.0000 10.4403 10.8167 7.5498 5.0000
H 27 1.4156 2.8113 3.8917 4.5875 2.5068 2.9561
H 28 2.1829 3.2656 3.1021 3.9399 2.5068 3.5888
H 29 0.8743 2.2901 4.3318 4.8212 2.2901 2.3716
H 30 3.5192 4.3433 1.8397 3.1407 3.1408 4.8212
H 31 2.7431 2.0699 3.6200 3.1408 0.3800 2.9435
H 32 4.3433 3.5191 3.1408 1.8397 1.8397 4.4726
H 33 1.8397 3.1408 6.9559 7.4070 4.3433 2.2901
H 34 2.8292 2.7431 7.8743 7.8438 4.4187 1.7733
H 35 4.4726 4.4187 9.5919 9.5669 6.1257 3.4849
H 36 3.2069 4.4187 8.2282 8.7718 5.7153 3.4849
H 37 4.8212 5.9770 9.7593 10.3790 7.3297 5.0104
H 38 2.6200 0.6201 5.8193 5.2331 1.8397 1.4158
H 39 5.2330 5.8193 0.6200 2.6199 4.3433 6.4221
H 40 5.8193 5.2330 2.6200 0.6201 3.5191 6.1648
H 41 6.1647 6.1257 11.3139 11.2927 7.8437 5.2100
H 42 6.4222 7.3297 11.4562 11.9885 8.8161 6.3328
O 7 O 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
O 7 0.0000
O 8 2.0000 0.0000
C 9 7.8103 7.9373 0.0000
C 10 6.9282 7.2111 1.0001 0.0000
C 11 8.6603 8.8882 1.0000 1.7321 0.0000
C 12 9.5394 9.6437 1.7320 2.6458 1.0000 0.0000
C 13 8.7178 9.1651 1.7321 2.0000 1.0001 1.7321
C 14 7.0000 7.5498 1.7321 1.0000 2.0000 3.0000
C 15 10.3923 10.5830 2.6457 3.4641 1.7320 1.0000
C 16 9.6437 10.1489 2.6458 3.0000 1.7321 2.0000
C 17 10.4403 10.8167 3.0000 3.6056 2.0000 1.7320
C 18 5.1962 5.5678 2.6458 1.7320 3.4641 4.3589
C 19 2.6458 3.0000 5.1962 4.3589 6.0828 6.9282
C 20 4.3589 4.5826 3.4641 2.6457 4.3589 5.1962
C 21 3.4641 4.0000 4.3589 3.4641 5.1962 6.0828
C 22 1.7321 2.6457 6.0828 5.1961 6.9282 7.8102
C 23 3.0000 2.6457 5.2915 4.5826 6.2450 7.0000
C 24 1.0001 1.7320 6.9282 6.0827 7.8102 8.6602
C 25 2.6458 1.7320 6.2450 5.5678 7.2111 7.9373
C 26 1.7321 1.0000 7.0000 6.2450 7.9373 8.7178
H 27 7.4597 7.4664 0.6200 1.0813 1.5967 2.1829
H 28 8.2506 8.2566 0.6199 1.5968 1.0812 1.4155
H 29 6.9559 7.0643 0.8743 0.6201 1.8397 2.6008
H 30 9.5919 9.5668 1.8396 2.8292 1.4157 0.6200
H 31 8.2283 8.7718 1.8397 1.7732 1.4158 2.2901
H 32 9.7593 10.3790 3.1408 3.3533 2.2901 2.6200
H 33 4.4727 4.4187 3.5191 2.8292 4.4726 5.2330
H 34 3.5191 4.3433 4.4727 3.5192 5.2331 6.1648
H 35 1.8397 3.1408 6.1648 5.2330 6.9559 7.8743
H 36 3.6201 3.1408 4.8399 4.2029 5.8142 6.5241
H 37 3.1409 1.8397 6.4222 5.8193 7.4070 8.0774
H 38 6.4222 7.3297 3.1409 2.2901 3.3533 4.3434
H 39 11.3139 11.2926 3.5191 4.4726 2.8291 1.8396
H 40 11.4562 11.9885 4.3433 4.8212 3.3533 3.1408
H 41 0.6200 2.6200 7.8743 6.9559 8.6824 9.5919
H 42 2.6200 0.6200 8.0774 7.4070 9.0479 9.7593
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.7320 0.0000
C 15 2.0000 3.6056 0.0000
C 16 1.0000 2.6457 1.7321 0.0000
C 17 1.7321 3.4641 1.0000 1.0001 0.0000
C 18 3.6055 2.0000 5.1962 4.5826 5.2915 0.0000
C 19 6.2450 4.5826 7.8102 7.2111 7.9373 2.6457
C 20 4.5826 3.0000 6.0828 5.5678 6.2450 1.0000
C 21 5.2915 3.6055 6.9282 6.2450 7.0000 1.7320
C 22 7.0000 5.2915 8.6602 7.9372 8.7178 3.4641
C 23 6.5574 5.0000 7.9373 7.5498 8.1854 3.0000
C 24 7.9372 6.2450 9.5394 8.8882 9.6437 4.3589
C 25 7.5498 6.0000 8.8882 8.5440 9.1652 4.0000
C 26 8.1853 6.5574 9.6437 9.1651 9.8489 4.5826
H 27 2.3451 2.0295 3.1512 3.2657 3.5889 2.4059
H 28 2.0295 2.3451 2.4059 2.8113 2.9560 3.1512
H 29 2.3716 1.6200 3.5191 3.3533 3.8242 1.8397
H 30 2.2901 3.3533 1.4158 2.6200 2.2900 4.4726
H 31 0.6200 1.2347 2.6200 1.4158 2.2901 3.2069
H 32 1.4158 2.8292 2.2901 0.6200 1.4158 4.8212
H 33 4.8212 3.3533 6.1648 5.8193 6.4222 1.4158
H 34 5.2100 3.4849 6.9559 6.1257 6.9387 1.8397
H 35 6.9386 5.2100 8.6824 7.8437 8.6686 3.5192
H 36 6.1987 4.7206 7.4796 7.1975 7.7823 2.7431
H 37 7.8169 6.3328 9.0479 8.8161 9.3864 4.3433
H 38 2.8292 1.4158 4.8213 3.5192 4.4727 2.2901
H 39 3.3533 4.8212 1.4157 3.1408 2.2900 6.1647
H 40 2.8292 4.4726 2.2901 1.8397 1.4158 6.4222
H 41 8.6686 6.9386 10.4108 9.5668 10.3993 5.2330
H 42 9.3864 7.8169 10.7175 10.3790 11.0048 5.8193
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 1.7320 0.0000
C 21 1.0000 1.0000 0.0000
C 22 1.0000 2.6457 1.7320 0.0000
C 23 1.0000 2.0000 1.7320 1.7320 0.0000
C 24 1.7320 3.4641 2.6457 1.0000 2.0000 0.0000
C 25 1.7320 3.0000 2.6457 2.0000 1.0000 1.7320
C 26 2.0000 3.6055 3.0000 1.7320 1.7320 1.0000
H 27 4.8211 3.1022 4.0507 5.7469 4.8263 6.5469
H 28 5.6148 3.8917 4.8281 6.5338 5.6193 7.3421
H 29 4.3318 2.6009 3.5192 5.2330 4.4187 6.0634
H 30 6.9559 5.2330 6.1647 7.8742 6.9386 8.6824
H 31 5.8142 4.2029 4.8399 6.5241 6.1987 7.4796
H 32 7.4070 5.8193 6.4222 8.0774 7.8169 9.0479
H 33 1.8397 0.6201 1.4158 2.8292 1.7733 3.5192
H 34 1.4158 1.4158 0.6201 1.8397 2.2901 2.8292
H 35 1.4158 2.8292 1.8397 0.6201 2.2901 1.4158
H 36 1.4158 1.7733 1.8397 2.2901 0.6201 2.6200
H 37 2.2901 3.3533 3.1408 2.6200 1.4158 2.2901
H 38 4.3433 3.1408 3.3533 4.8212 5.0104 5.8193
H 39 8.6824 6.9559 7.8742 9.5918 8.6686 10.4107
H 40 9.0479 7.4070 8.0774 9.7593 9.3864 10.7175
H 41 2.8292 4.4726 3.5192 1.8397 3.3533 1.4158
H 42 3.3533 4.8212 4.3433 3.1407 2.8292 2.2900
C 25 C 26 H 27 H 28 H 29 H 30
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C 25 0.0000
C 26 1.0000 0.0000
H 27 5.7557 6.5507 0.0000
H 28 6.5415 7.3455 0.7971 0.0000
H 29 5.3763 6.1257 0.5869 1.3134 0.0000
H 30 7.8437 8.6686 2.1355 1.3414 2.6457 0.0000
H 31 7.1975 7.7823 2.3980 2.2859 2.2701 2.8059
H 32 8.8161 9.3864 3.7574 3.3700 3.7759 3.2400
H 33 2.7431 3.4849 3.0690 3.8653 2.6457 5.1961
H 34 3.1408 3.3533 4.2428 4.9904 3.6794 6.3070
H 35 2.6200 2.2901 5.8840 6.6547 5.3421 7.9861
H 36 1.4158 2.2901 4.3417 5.1262 3.9755 6.4284
H 37 0.6201 1.4158 5.8977 6.6669 5.5678 7.9372
H 38 5.9770 6.3328 3.3700 3.7574 2.8737 4.7432
H 39 9.5668 10.3992 3.8653 3.0690 4.3589 1.7320
H 40 10.3790 11.0047 4.9496 4.3562 5.1242 3.6739
H 41 3.1408 2.2901 7.5657 8.3466 7.0383 9.6839
H 42 1.8397 1.4158 7.5765 8.3563 7.2111 9.6437
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 1.6200 0.0000
H 33 4.5048 6.1235 0.0000
H 34 4.7100 6.2450 1.9437 0.0000
H 35 6.4284 7.9373 3.1270 1.7320 0.0000
H 36 5.8837 7.5029 1.3800 2.4523 2.8060 0.0000
H 37 7.5029 9.1224 3.0000 3.6740 3.2401 1.6200
H 38 2.2146 3.4641 3.6740 3.0000 4.5826 4.9004
H 39 3.9665 3.6739 6.9282 7.9861 9.6839 8.1525
H 40 3.2380 1.7320 7.6484 7.9373 9.6437 9.0240
H 41 8.1526 9.6437 4.6667 3.4641 1.7320 3.9666
H 42 9.0240 10.6404 4.5826 4.7432 3.6739 3.2380
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 6.4201 0.0000
H 39 9.6436 6.1235 0.0000
H 40 10.6404 5.1962 3.2400 0.0000
H 41 3.6740 6.2450 11.3920 11.3578 0.0000
H 42 1.7321 7.6953 11.3578 12.2155 3.2400 0.0000
ATOMIC CHARGES
O 1 -0.4464575098
O 2 -0.4780432340
O 3 -0.5032848118
O 4 -0.5032903147
O 5 -0.2468066319
O 6 -0.2456004629
O 7 -0.5032784089
O 8 -0.5032901513
C 9 0.0203421676
C 10 0.2029304889
C 11 -0.0396412323
C 12 -0.0132191516
C 13 -0.0547617413
C 14 0.3463397779
C 15 0.1584744028
C 16 -0.0162700049
C 17 0.1582290340
C 18 0.3327335588
C 19 -0.0211346047
C 20 0.0230758729
C 21 -0.0477259733
C 22 -0.0093765442
C 23 -0.0509095350
C 24 0.1587770405
C 25 -0.0159724386
C 26 0.1582486720
H 27 0.0354624650
H 28 0.0354624650
H 29 0.0856083774
H 30 0.0657902478
H 31 0.0621460077
H 32 0.0655233668
H 33 0.0688916384
H 34 0.0625627292
H 35 0.0661070720
H 36 0.0624594832
H 37 0.0655329008
H 38 0.2951741445
H 39 0.2922977311
H 40 0.2922976308
H 41 0.2922978446
H 42 0.2922976317
BOND ANGLES
14 10 1 C2 C3 O3 120.001
10 1 18 C3 O3 C2 120.001
29 10 1 HC C3 O3 60.003
10 1 18 C3 O3 C2 120.001
38 2 14 HO O3 C2 120.002
14 2 38 C2 O3 HO 120.002
39 3 15 HO O3 Car 119.998
3 15 17 O3 Car Car 119.999
15 3 39 Car O3 HO 119.998
40 4 17 HO O3 Car 119.997
17 4 40 Car O3 HO 119.997
41 7 24 HO O3 Car 120.000
7 24 26 O3 Car Car 120.001
24 7 41 Car O3 HO 120.000
42 8 26 HO O3 Car 120.002
26 8 42 Car O3 HO 120.002
11 9 10 Car C3 C3 119.998
9 10 1 C3 C3 O3 119.998
9 10 14 C3 C3 C2 120.001
9 10 29 C3 C3 HC 59.995
27 9 10 HC C3 C3 79.998
9 10 1 C3 C3 O3 119.998
9 10 14 C3 C3 C2 120.001
9 10 29 C3 C3 HC 59.995
28 9 10 HC C3 C3 160.007
9 10 1 C3 C3 O3 119.998
9 10 14 C3 C3 C2 120.001
9 10 29 C3 C3 HC 59.995
10 9 11 C3 C3 Car 119.998
9 11 12 C3 Car Car 120.001
9 11 13 C3 Car Car 119.998
27 9 11 HC C3 Car 160.004
9 11 12 C3 Car Car 120.001
9 11 13 C3 Car Car 119.998
28 9 11 HC C3 Car 79.995
9 11 12 C3 Car Car 120.001
9 11 13 C3 Car Car 119.998
10 9 27 C3 C3 HC 79.998
11 9 27 Car C3 HC 160.004
28 9 27 HC C3 HC 80.009
10 9 28 C3 C3 HC 160.007
11 9 28 Car C3 HC 79.995
27 9 28 HC C3 HC 80.009
1 10 14 O3 C3 C2 120.001
29 10 14 HC C3 C2 179.974
1 10 29 O3 C3 HC 60.003
14 10 29 C2 C3 HC 179.974
13 11 12 Car Car Car 120.001
11 12 15 Car Car Car 120.001
11 12 30 Car Car HC 119.998
12 11 13 Car Car Car 120.001
11 13 16 Car Car Car 119.998
11 13 31 Car Car HC 120.000
30 12 15 HC Car Car 120.002
12 15 17 Car Car Car 120.001
15 12 30 Car Car HC 120.002
31 13 16 HC Car Car 120.002
13 16 17 Car Car Car 119.998
13 16 32 Car Car HC 120.002
16 13 31 Car Car HC 120.002
32 16 17 HC Car Car 120.000
17 16 32 Car Car HC 120.000
22 19 21 Car Car C2 120.001
19 21 34 Car C2 HC 119.997
23 19 21 Car Car C2 120.001
19 21 34 Car C2 HC 119.997
21 19 22 C2 Car Car 120.001
19 22 24 Car Car Car 120.001
19 22 35 Car Car HC 120.002
23 19 22 Car Car Car 119.999
19 22 24 Car Car Car 120.001
19 22 35 Car Car HC 120.002
21 19 23 C2 Car Car 120.001
19 23 25 Car Car Car 120.001
19 23 36 Car Car HC 120.002
22 19 23 Car Car Car 119.999
19 23 25 Car Car Car 120.001
19 23 36 Car Car HC 120.002
33 20 21 HC C2 C2 120.002
20 21 34 C2 C2 HC 120.002
21 20 33 C2 C2 HC 120.002
35 22 24 HC Car Car 119.997
22 24 26 Car Car Car 120.001
24 22 35 Car Car HC 119.997
36 23 25 HC Car Car 119.997
23 25 26 Car Car Car 120.001
23 25 37 Car Car HC 119.997
25 23 36 Car Car HC 119.997
37 25 26 HC Car Car 120.002
26 25 37 Car Car HC 120.002
TORSION ANGLES
9 10 1 18 179.974
14 10 1 18 0.026
29 10 1 18 179.974
10 1 18 6 0.026
10 1 18 20 179.974
38 2 14 5 0.026
38 2 14 10 179.974
39 3 15 12 0.026
39 3 15 17 179.974
40 4 17 15 179.974
40 4 17 16 0.026
41 7 24 22 0.026
41 7 24 26 179.974
42 8 26 24 179.974
42 8 26 25 0.026
11 9 10 1 179.974
11 9 10 14 0.026
11 9 10 29 179.974
27 9 10 1 0.026
27 9 10 14 179.974
27 9 10 29 0.026
28 9 10 1 0.026
28 9 10 14 179.974
28 9 10 29 0.026
10 9 11 12 179.974
10 9 11 13 0.026
27 9 11 12 0.026
27 9 11 13 179.974
28 9 11 12 0.026
28 9 11 13 179.974
1 10 14 2 0.026
1 10 14 5 179.974
9 10 14 2 179.974
9 10 14 5 0.026
29 10 14 2 179.974
29 10 14 5 0.026
9 11 12 15 179.974
9 11 12 30 0.026
13 11 12 15 0.026
13 11 12 30 179.974
9 11 13 16 179.974
9 11 13 31 0.026
12 11 13 16 0.026
12 11 13 31 179.974
11 12 15 3 179.974
11 12 15 17 0.026
30 12 15 3 0.026
30 12 15 17 179.974
11 13 16 17 0.026
11 13 16 32 179.974
31 13 16 17 179.974
31 13 16 32 0.026
3 15 17 4 0.026
3 15 17 16 179.974
12 15 17 4 179.974
12 15 17 16 0.026
13 16 17 4 179.974
13 16 17 15 0.026
32 16 17 4 0.026
32 16 17 15 179.974
1 18 20 21 179.974
1 18 20 33 0.026
6 18 20 21 0.026
6 18 20 33 179.974
22 19 21 20 179.974
22 19 21 34 0.026
23 19 21 20 0.026
23 19 21 34 179.974
21 19 22 24 179.974
21 19 22 35 0.026
23 19 22 24 0.026
23 19 22 35 179.974
21 19 23 25 179.974
21 19 23 36 0.026
22 19 23 25 0.026
22 19 23 36 179.974
18 20 21 19 179.974
18 20 21 34 0.026
33 20 21 19 0.026
33 20 21 34 179.974
19 22 24 7 179.974
19 22 24 26 0.026
35 22 24 7 0.026
35 22 24 26 179.974
19 23 25 26 0.026
19 23 25 37 179.974
36 23 25 26 179.974
36 23 25 37 0.026
7 24 26 8 0.026
7 24 26 25 179.974
22 24 26 8 179.974
22 24 26 25 0.026
23 25 26 8 179.974
23 25 26 24 0.026
37 25 26 8 0.026
37 25 26 24 179.974
CHIRAL ATOMS
C 10 is chiral: counterclockwise
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