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Sanguinarine |
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ID: API-45770 CAS:2447-54-3 Supplier:APIchem SMILES:O1c2c3c(c4c([n+](c3)C)c3c(cc4)cc4OCOc4c3)ccc2OC1 ChemMol.com FORMULA: C20H14NO4
MASS: 332.3295
EXACT MASS: 332.0922829
TOTAL CHARGE: 1
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 C 6
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O 1 0.0000
O 2 1.6765 0.0000
O 3 7.1653 8.3126 0.0000
O 4 7.9958 8.8792 1.7463 0.0000
N 5 3.2314 4.3547 3.9735 4.7848 0.0000
C 6 3.8130 4.6267 3.8111 4.2588 1.0000 0.0000
C 7 3.6299 4.0853 4.6893 4.8866 1.7321 1.0001
C 8 2.7776 3.0870 5.5424 5.8633 2.0000 1.7321
C 9 4.8342 5.6615 2.9229 3.2190 1.7603 1.0416
C 10 1.9019 2.6621 5.6553 6.2558 1.7320 2.0000
C 11 5.5569 6.1532 3.2191 2.9229 2.7087 1.8001
C 12 2.2318 3.4356 4.9516 5.7787 1.0000 1.7320
C 13 1.0356 1.6789 6.6472 7.2957 2.6799 3.0415
C 14 4.5330 4.7214 4.8981 4.7164 2.6903 1.7761
C 15 5.4276 5.7402 4.2589 3.8110 3.0693 2.0693
C 16 5.2956 6.3531 1.9811 2.7728 2.0646 1.8377
C 17 3.0905 2.8061 6.4474 6.5868 3.0416 2.6800
C 18 1.6789 1.0355 7.4309 7.9051 3.5322 3.6767
C 19 6.6019 7.2379 2.7728 1.9810 3.6103 2.7996
C 20 6.3805 7.4109 1.0786 1.7487 3.1492 2.8242
C 21 6.9666 7.8085 1.7487 1.0785 3.7858 3.1971
C 22 3.8478 5.1652 3.3651 4.4891 1.0000 1.7320
C 23 2.6620 1.9019 7.3418 7.5853 3.6767 3.5322
C 24 1.0355 1.0355 8.1675 8.9291 4.2081 4.6943
C 25 8.1034 9.1571 1.0786 1.0786 4.8778 4.5598
H 26 2.0162 3.4515 5.1891 6.1617 1.4158 2.2900
H 27 4.6157 4.5793 5.5048 5.2449 3.1811 2.3300
H 28 5.9629 6.1655 4.5763 3.8940 3.6892 2.6893
H 29 5.0227 6.2078 2.1427 3.2435 1.8532 1.9464
H 30 3.7096 3.3287 6.5085 6.4816 3.3913 2.8621
H 31 7.0504 7.5814 3.2435 2.1426 4.1534 3.2886
H 32 4.3141 5.5228 2.8515 3.8828 1.1766 1.5200
H 33 4.3030 5.6981 3.0919 4.4110 1.6199 2.2900
H 34 3.4305 4.8606 3.9097 5.0988 1.1766 2.1114
H 35 3.1337 2.0669 7.8792 8.0399 4.2806 4.0814
H 36 1.1496 1.6468 8.2723 9.1412 4.3676 4.9613
H 37 1.6468 1.1496 8.7872 9.5361 4.8261 5.2926
H 38 8.7022 9.7257 1.6898 1.1863 5.4727 5.1115
H 39 8.3515 9.4848 1.1862 1.6899 5.1551 4.9408
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7760 2.6902 0.0000
C 10 1.7321 1.0001 3.0415 0.0000
C 11 2.0693 3.0692 1.0416 3.6766 0.0000
C 12 2.0000 1.7321 2.6799 1.0000 3.5321 0.0000
C 13 2.6902 1.7760 4.0830 1.0416 4.6973 1.7603
C 14 1.0416 1.7603 2.0694 2.6799 1.8001 3.0416
C 15 1.8001 2.7087 1.8001 3.5321 1.0416 3.6766
C 16 2.7597 3.5693 1.0850 3.6913 1.8499 3.0638
C 17 1.7604 1.0417 3.5362 1.7761 3.6862 2.6903
C 18 3.0693 2.0694 4.6974 1.8002 5.1385 2.7088
C 19 3.1543 4.1543 1.8500 4.7386 1.0850 4.5102
C 20 3.6509 4.5413 1.8751 4.7502 2.1555 4.1487
C 21 3.8084 4.7851 2.1555 5.1969 1.8751 4.7672
C 22 2.6458 3.0000 2.0073 2.6457 3.0488 1.7320
C 23 2.7088 1.8002 4.4686 2.0694 4.7050 3.0693
C 24 4.3595 3.4127 5.7320 2.7053 6.3736 3.2171
C 25 5.3382 6.2612 3.5730 6.4964 3.5730 5.8735
H 26 2.6200 2.2901 3.1709 1.4157 4.0792 0.6200
H 27 1.4558 1.8710 2.6893 2.8621 2.3594 3.3913
H 28 2.3593 3.2060 2.3593 4.0813 1.4559 4.2805
H 29 2.9371 3.6208 1.4963 3.5715 2.4032 2.8139
H 30 1.8711 1.4558 3.5878 2.3300 3.5587 3.1811
H 31 3.5075 4.4974 2.4032 5.1636 1.4963 5.0175
H 32 2.5121 3.0634 1.4938 2.9083 2.5247 2.1114
H 33 3.2380 3.6200 2.3687 3.2379 3.3932 2.2900
H 34 2.9083 3.0634 2.5683 2.5120 3.6036 1.5200
H 35 3.2061 2.3593 4.9808 2.6893 5.1318 3.6893
H 36 4.7351 3.8325 5.9838 3.0247 6.6956 3.3680
H 37 4.9152 3.9478 6.3325 3.2962 6.9488 3.8364
H 38 5.8502 6.7930 4.1037 7.0688 3.9971 6.4708
H 39 5.7730 6.6639 3.9971 6.8243 4.1038 6.1364
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.5361 0.0000
C 15 4.4685 1.0416 0.0000
C 16 4.7010 3.1541 2.7995 0.0000
C 17 2.0693 2.0137 3.0553 4.5019 0.0000
C 18 1.0416 3.6862 4.7050 5.4547 1.8001 0.0000
C 19 5.7674 2.7916 1.8377 2.1554 4.7445 6.2235
C 20 5.7704 3.8200 3.1972 1.0850 5.4112 6.4905
C 21 6.2383 3.6753 2.8243 1.8750 5.5145 6.8298
C 22 3.4922 3.5081 3.6691 1.7390 4.0416 4.4241
C 23 1.8001 3.0553 4.0969 5.3695 1.0416 1.0416
C 24 1.6766 5.1560 6.1209 6.2696 3.4302 1.6765
C 25 7.5152 5.3582 4.5598 2.8179 7.0901 8.2328
H 26 1.8547 3.6615 4.2811 3.4000 3.1851 2.8837
H 27 3.5877 0.6200 1.4559 3.7740 1.7793 3.5587
H 28 4.9807 1.4558 0.6200 3.2965 3.4072 5.1318
H 29 4.5327 3.5000 3.2886 0.6200 4.6129 5.3680
H 30 2.6893 1.7793 2.7890 4.6175 0.6200 2.3594
H 31 6.1749 2.9757 1.9465 2.7754 4.9811 6.5542
H 32 3.8447 3.2417 3.2466 1.1213 4.0864 4.7084
H 33 4.0383 4.0563 4.1197 1.8056 4.6616 4.9977
H 34 3.2214 3.8566 4.1416 2.3579 4.0913 4.2124
H 35 2.3593 3.4072 4.4375 5.9175 1.4558 1.4559
H 36 2.0572 5.5915 6.5227 6.4286 3.9615 2.2573
H 37 2.2574 5.6681 6.6537 6.8863 3.8553 2.0571
H 38 8.0940 5.7963 4.9408 3.4086 7.5896 8.7881
H 39 7.8241 5.8675 5.1116 3.1354 7.5326 8.5893
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 1.8751 0.0000
C 21 1.0851 1.0850 0.0000
C 22 3.7312 2.7505 3.6125 0.0000
C 23 5.7723 6.3328 6.5088 4.6536 0.0000
C 24 7.4418 7.3517 7.8827 4.8723 2.7053 0.0000
C 25 2.8179 1.7462 1.7462 4.3689 8.0407 9.0856
H 26 5.0188 4.4766 5.1865 1.8397 3.4192 3.0481
H 27 3.2858 4.4262 4.2257 4.0532 2.7890 5.1282
H 28 1.9325 3.5499 3.0018 4.2751 4.4375 6.6106
H 29 2.7755 1.4963 2.4337 1.2635 5.4022 6.0269
H 30 4.5707 5.4467 5.4268 4.3808 1.4559 4.0168
H 31 0.6200 2.4337 1.4963 4.3316 6.0211 7.8512
H 32 3.1353 2.1549 2.9931 0.6200 4.8098 5.3204
H 33 3.9340 2.6666 3.6414 0.6200 5.2637 5.3369
H 34 4.3339 3.3550 4.2322 0.6201 4.5768 4.4654
H 35 6.1788 6.8539 6.9690 5.2633 0.6200 3.0036
H 36 7.7463 7.5135 8.1151 4.9265 3.2962 0.6199
H 37 8.0224 7.9676 8.4858 5.4904 3.0246 0.6199
H 38 3.1354 2.3267 2.1245 4.9852 8.5586 9.6778
H 39 3.4086 2.1245 2.3267 4.5453 8.4571 9.3529
C 25 H 26 H 27 H 28 H 29 H 30
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C 25 0.0000
H 26 6.1631 0.0000
H 27 5.9318 4.0041 0.0000
H 28 4.7458 4.8889 1.6657 0.0000
H 29 3.1143 3.0533 4.1120 3.8227 0.0000
H 30 7.0692 3.7142 1.3813 3.0470 4.8064 0.0000
H 31 3.1142 5.5489 3.3880 1.8377 3.3954 4.7355
H 32 3.8165 2.3470 3.8262 3.8328 0.7091 4.3458
H 33 4.1443 2.2901 4.6200 4.7088 1.2088 4.9964
H 34 4.9375 1.4244 4.3573 4.7572 1.8599 4.5017
H 35 8.5426 4.0333 3.0470 4.7127 5.9786 1.6657
H 36 9.2278 3.0877 5.6117 7.0379 6.1315 4.5618
H 37 9.7030 3.6628 5.5969 7.1237 6.6468 4.4140
H 38 0.6199 6.7724 6.3502 5.0631 3.7279 7.5360
H 39 0.6200 6.3735 6.4538 5.3273 3.3289 7.5470
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 3.7426 0.0000
H 33 4.5502 0.8768 0.0000
H 34 4.9283 1.2400 0.8769 0.0000
H 35 6.3814 5.4016 5.8754 5.1957 0.0000
H 36 8.1864 5.4227 5.3381 4.4613 3.6178 0.0000
H 37 8.4179 5.9403 5.9496 5.0764 3.2162 0.8294
H 38 3.3288 4.4274 4.7641 5.5564 9.0451 9.8305
H 39 3.7279 4.0377 4.2422 5.0780 8.9776 9.4579
H 37 H 38 H 39
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H 37 0.0000
H 38 10.2941 0.0000
H 39 9.9725 0.8294 0.0000
ATOMIC CHARGES
O 1 -0.4517822175
O 2 -0.4525767918
O 3 -0.4525783290
O 4 -0.4525811755
N 5 -0.1986310207
C 6 0.2231438772
C 7 0.0548468746
C 8 0.0049838189
C 9 0.0576408499
C 10 0.0916648800
C 11 -0.0078738272
C 12 0.1828992742
C 13 0.1795680739
C 14 -0.0471214784
C 15 -0.0529208021
C 16 -0.0021262592
C 17 -0.0493728752
C 18 0.1670598867
C 19 -0.0082179921
C 20 0.1670341812
C 21 0.1668293855
C 22 0.1410063909
C 23 -0.0155200500
C 24 0.2332607875
C 25 0.2332289543
H 26 0.1383907567
H 27 0.0625900333
H 28 0.0623863564
H 29 0.0663466952
H 30 0.0625006346
H 31 0.0661364771
H 32 0.0993188874
H 33 0.0993188874
H 34 0.0993188874
H 35 0.0655421430
H 36 0.1165716568
H 37 0.1165716568
H 38 0.1165712559
H 39 0.1165712559
BOND ANGLES
24 1 13 C3 O3 Car 108.099
1 13 18 O3 Car Car 107.847
13 1 24 Car O3 C3 108.099
1 24 36 O3 C3 HC 83.967
1 24 37 O3 C3 HC 167.938
24 2 18 C3 O3 Car 108.098
2 18 23 O3 Car Car 132.588
18 2 24 Car O3 C3 108.098
2 24 36 O3 C3 HC 167.933
2 24 37 O3 C3 HC 83.961
25 3 20 C3 O3 Car 108.097
3 20 21 O3 Car Car 107.851
20 3 25 Car O3 C3 108.097
3 25 38 O3 C3 HC 167.927
3 25 39 O3 C3 HC 83.962
25 4 21 C3 O3 Car 108.097
21 4 25 Car O3 C3 108.097
4 25 38 O3 C3 HC 83.974
4 25 39 O3 C3 HC 167.939
12 5 6 Car Nar Car 120.001
5 6 7 Nar Car Car 120.001
5 6 9 Nar Car Car 119.121
22 5 6 C3 Nar Car 119.999
5 6 7 Nar Car Car 120.001
5 6 9 Nar Car Car 119.121
6 5 12 Car Nar Car 120.001
5 12 26 Nar Car HC 120.002
22 5 12 C3 Nar Car 120.001
5 12 26 Nar Car HC 120.002
6 5 22 Car Nar C3 119.999
5 22 32 Nar C3 HC 89.999
5 22 33 Nar C3 HC 179.974
5 22 34 Nar C3 HC 89.996
12 5 22 Car Nar C3 120.001
5 22 32 Nar C3 HC 89.999
5 22 33 Nar C3 HC 179.974
5 22 34 Nar C3 HC 89.996
9 6 7 Car Car Car 120.878
6 7 8 Car Car Car 119.998
6 7 14 Car Car Car 120.888
7 6 9 Car Car Car 120.878
6 9 11 Car Car Car 119.560
6 9 16 Car Car Car 119.555
14 7 8 Car Car Car 119.114
7 8 10 Car Car Car 119.998
7 8 17 Car Car Car 119.119
8 7 14 Car Car Car 119.114
7 14 15 Car Car Car 119.554
7 14 27 Car Car HC 120.221
17 8 10 Car Car Car 120.883
8 10 12 Car Car Car 120.001
8 10 13 Car Car Car 120.878
10 8 17 Car Car Car 120.883
8 17 23 Car Car Car 119.559
8 17 30 Car Car HC 120.217
16 9 11 Car Car Car 120.885
9 11 15 Car Car Car 119.561
9 11 19 Car Car Car 120.884
11 9 16 Car Car Car 120.885
9 16 20 Car Car Car 119.562
9 16 29 Car Car HC 120.222
13 10 12 Car Car Car 119.121
10 12 26 Car Car HC 119.998
12 10 13 Car Car Car 119.121
10 13 18 Car Car Car 119.565
19 11 15 Car Car Car 119.555
11 15 28 Car Car HC 120.223
15 11 19 Car Car Car 119.555
11 19 21 Car Car Car 119.555
11 19 31 Car Car HC 120.222
27 14 15 HC Car Car 120.224
14 15 28 Car Car HC 120.218
15 14 27 Car Car HC 120.224
29 16 20 HC Car Car 120.216
16 20 21 Car Car Car 119.554
20 16 29 Car Car HC 120.216
30 17 23 HC Car Car 120.224
17 23 35 Car Car HC 120.218
23 17 30 Car Car HC 120.224
31 19 21 HC Car Car 120.224
21 19 31 Car Car HC 120.224
33 22 32 HC C3 HC 90.000
34 22 32 HC C3 HC 179.974
32 22 33 HC C3 HC 90.000
34 22 33 HC C3 HC 90.005
32 22 34 HC C3 HC 179.974
33 22 34 HC C3 HC 90.005
37 24 36 HC C3 HC 83.972
36 24 37 HC C3 HC 83.972
39 25 38 HC C3 HC 83.965
38 25 39 HC C3 HC 83.965
TORSION ANGLES
24 1 13 10 179.974
24 1 13 18 0.026
13 1 24 2 0.026
13 1 24 36 179.974
13 1 24 37 179.974
24 2 18 13 0.026
24 2 18 23 179.974
18 2 24 1 0.026
18 2 24 36 179.974
18 2 24 37 179.974
25 3 20 16 179.974
25 3 20 21 0.026
20 3 25 4 0.026
20 3 25 38 179.974
20 3 25 39 179.974
25 4 21 19 179.974
25 4 21 20 0.026
21 4 25 3 0.026
21 4 25 38 179.974
21 4 25 39 179.974
12 5 6 7 0.026
12 5 6 9 179.974
22 5 6 7 179.974
22 5 6 9 0.026
6 5 12 10 0.026
6 5 12 26 179.974
22 5 12 10 179.974
22 5 12 26 0.026
6 5 22 32 0.026
6 5 22 33 0.026
6 5 22 34 179.974
12 5 22 32 179.974
12 5 22 33 179.974
12 5 22 34 0.026
5 6 7 8 0.026
5 6 7 14 179.974
9 6 7 8 179.974
9 6 7 14 0.026
5 6 9 11 179.974
5 6 9 16 0.026
7 6 9 11 0.026
7 6 9 16 179.974
6 7 8 10 0.026
6 7 8 17 179.974
14 7 8 10 179.974
14 7 8 17 0.026
6 7 14 15 0.026
6 7 14 27 179.974
8 7 14 15 179.974
8 7 14 27 0.026
7 8 10 12 0.026
7 8 10 13 179.974
17 8 10 12 179.974
17 8 10 13 0.026
7 8 17 23 179.974
7 8 17 30 0.026
10 8 17 23 0.026
10 8 17 30 179.974
6 9 11 15 0.026
6 9 11 19 179.974
16 9 11 15 179.974
16 9 11 19 0.026
6 9 16 20 179.974
6 9 16 29 0.026
11 9 16 20 0.026
11 9 16 29 179.974
8 10 12 5 0.026
8 10 12 26 179.974
13 10 12 5 179.974
13 10 12 26 0.026
8 10 13 1 179.974
8 10 13 18 0.026
12 10 13 1 0.026
12 10 13 18 179.974
9 11 15 14 0.026
9 11 15 28 179.974
19 11 15 14 179.974
19 11 15 28 0.026
9 11 19 21 0.026
9 11 19 31 179.974
15 11 19 21 179.974
15 11 19 31 0.026
1 13 18 2 0.026
1 13 18 23 179.974
10 13 18 2 179.974
10 13 18 23 0.026
7 14 15 11 0.026
7 14 15 28 179.974
27 14 15 11 179.974
27 14 15 28 0.026
9 16 20 3 179.974
9 16 20 21 0.026
29 16 20 3 0.026
29 16 20 21 179.974
8 17 23 18 0.026
8 17 23 35 179.974
30 17 23 18 179.974
30 17 23 35 0.026
2 18 23 17 179.974
2 18 23 35 0.026
13 18 23 17 0.026
13 18 23 35 179.974
11 19 21 4 179.974
11 19 21 20 0.026
31 19 21 4 0.026
31 19 21 20 179.974
3 20 21 4 0.026
3 20 21 19 179.974
16 20 21 4 179.974
16 20 21 19 0.026
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