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Isochlorogenic acid A |
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ID: API-45776 CAS:2450-53-5 Supplier:APIchem 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
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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
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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
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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
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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
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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
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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
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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
24 16 17 O3 C3 C3 119.926
16 17 18 C3 C3 C3 119.848
20 18 19 C3 C3 C3 119.942
21 18 19 Cac C3 C3 165.334
19 18 20 C3 C3 C3 119.942
21 18 20 Cac C3 C3 74.724
19 18 21 C3 C3 Cac 165.334
18 21 22 C3 Cac O.co2 120.003
18 21 23 C3 Cac O.co2 119.993
20 18 21 C3 C3 Cac 74.724
18 21 22 C3 Cac O.co2 120.003
18 21 23 C3 Cac O.co2 119.993
8 2 3 O3 Car Car 120.041
2 3 4 Car Car Car 120.016
23 21 22 O.co2 Cac O.co2 120.004
22 21 23 O.co2 Cac O.co2 120.004
16 15 28 C3 C3 O3 120.336
9 5 6 C2 Car Car 120.014
5 6 1 Car Car Car 120.120
17 16 24 C3 C3 O3 119.926
16 24 25 C3 O3 C2 120.002
13 11 12 O2 C2 O3 120.007
27 25 26 O2 C2 C2 120.002
25 26 29 C2 C2 C2 119.999
12 11 13 O3 C2 O2 120.007
26 25 27 C2 C2 O2 120.002
7 1 2 O3 Car Car 119.900
1 2 3 Car Car Car 119.924
1 2 8 Car Car O3 120.036
15 14 12 C3 C3 O3 119.803
19 14 12 C3 C3 O3 119.862
12 14 15 O3 C3 C3 119.803
14 15 28 C3 C3 O3 119.724
14 15 16 C3 C3 C3 119.940
19 14 15 C3 C3 C3 120.336
14 15 28 C3 C3 O3 119.724
14 15 16 C3 C3 C3 119.940
2 1 7 Car Car O3 119.900
3 2 8 Car Car O3 120.041
37 33 34 O3 Car Car 120.112
33 34 35 Car Car Car 119.966
33 34 36 Car Car O3 120.016
6 5 9 Car Car C2 120.014
5 9 10 Car C2 C2 119.999
36 34 35 O3 Car Car 120.018
34 35 30 Car Car Car 120.010
12 14 19 O3 C3 C3 119.862
15 14 19 C3 C3 C3 120.336
35 34 36 Car Car O3 120.018
28 15 16 O3 C3 C3 120.336
15 16 17 C3 C3 C3 120.156
15 16 24 C3 C3 O3 119.918
34 33 37 Car Car O3 120.112
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
C 14 is chiral: clockwise
C 15 is chiral: clockwise
C 16 is chiral: clockwise
C 18 is chiral: clockwise
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