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DL-Homatropine hydrobromide |
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ID: API-36445 CAS:51-56-9 Supplier:APIchem SMILES:O(C1CC2N(C(CC2)C1)C)C(=O)C(O)c1ccccc1 ChemMol.com FORMULA: C16H21NO3
MASS: 275.3428
EXACT MASS: 275.1521435
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.7320 0.0000
O 3 2.0000 2.6457 0.0000
N 4 4.3405 4.1108 6.2639 0.0000
C 5 4.2510 4.5115 6.2494 1.2281 0.0000
C 6 3.5740 4.1839 5.5613 2.0063 1.0000 0.0000
C 7 5.6215 6.2717 7.5772 3.1032 1.9828 2.1010
C 8 5.1790 6.0830 7.0573 3.5588 2.3344 1.9829
C 9 1.7820 2.9963 3.6779 3.3623 2.8457 1.9753
C 10 1.7820 1.8366 3.6778 2.5864 2.7255 2.3494
C 11 1.0001 2.0000 3.0000 3.4118 3.2525 2.5875
C 12 4.7637 4.1578 6.5643 1.0000 2.2242 2.9796
C 13 1.0000 1.0000 1.7320 4.6334 4.7915 4.2635
C 14 1.7320 1.7320 1.0000 5.6273 5.7836 5.2206
C 15 2.6458 2.0000 1.7321 6.1071 6.4295 5.9717
C 16 3.0000 1.7321 2.6458 5.7207 6.2236 5.9151
C 17 3.4641 3.0000 2.0000 7.1060 7.4047 6.9093
C 18 4.0000 2.6458 3.4641 6.4308 7.0442 6.8112
C 19 4.3589 3.6055 3.0000 7.6892 8.1066 7.6904
C 20 4.5826 3.4641 3.6056 7.3860 7.9443 7.6466
H 21 3.8217 4.4008 5.8099 1.9601 0.8500 0.2490
H 22 3.4722 4.4185 5.3806 2.8535 1.8123 0.8500
H 23 6.1484 6.8643 8.0802 3.7015 2.6010 2.6822
H 24 6.0065 6.5138 7.9868 3.0124 2.0516 2.4345
H 25 4.9347 5.9928 6.7405 3.9019 2.6788 2.1033
H 26 5.7513 6.6964 7.5984 4.0975 2.8874 2.6011
H 27 1.5037 3.0064 3.2253 3.9652 3.4629 2.5721
H 28 2.2633 3.6010 4.0298 3.6556 2.9432 1.9757
H 29 2.2780 1.8371 4.0508 2.2947 2.7124 2.5646
H 30 1.5167 1.2171 3.2353 3.0748 3.3270 2.9671
H 31 0.9064 1.3812 2.7741 3.4920 3.5443 3.0102
H 32 5.3066 4.7702 7.1440 1.1766 2.2693 3.1555
H 33 5.1074 4.3049 6.8178 1.6199 2.8431 3.5904
H 34 4.2418 3.5479 5.9925 1.1766 2.3480 2.9270
H 35 1.0828 1.9294 0.9341 5.3343 5.3215 4.6566
H 36 2.6200 3.1408 0.6201 6.8692 6.8691 6.1791
H 37 2.7430 1.2347 2.8292 5.1154 5.6562 5.3966
H 38 3.5191 3.3533 1.7733 7.4130 7.6203 7.0555
H 39 4.3433 2.8292 4.0131 6.3361 7.0449 6.8993
H 40 4.8707 4.2100 3.3533 8.3024 8.7009 8.2616
H 41 5.1927 4.0130 4.2100 7.8439 8.4549 8.1954
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0000 0.0000
C 9 3.9052 3.4018 0.0000
C 10 4.4352 4.2756 1.6180 0.0000
C 11 4.6578 4.2813 0.9999 1.0000 0.0000
C 12 4.0268 4.5457 4.0958 2.9873 3.9362 0.0000
C 13 6.3577 6.0132 2.6767 2.0886 1.7321 4.8569
C 14 7.3025 6.9029 3.5128 3.0883 2.6458 5.8127
C 15 8.0713 7.7452 4.3966 3.7047 3.4642 6.1388
C 16 8.0037 7.7995 4.5982 3.5687 3.6056 5.6021
C 17 9.0029 8.6302 5.2445 4.6798 4.3590 7.1333
C 18 8.8813 8.7275 5.5796 4.4634 4.5826 6.1870
C 19 9.7914 9.4771 6.1232 5.3932 5.1962 7.6013
C 20 9.7357 9.5216 6.2695 5.3007 5.2915 7.1748
H 21 1.8731 1.8345 2.2202 2.5643 2.8336 2.9517
H 22 2.2305 1.7120 1.7051 2.6609 2.5706 3.8176
H 23 0.6200 1.1534 4.4025 5.0281 5.2018 4.6043
H 24 0.6200 1.6185 4.3431 4.6897 5.0220 3.8552
H 25 1.6185 0.6200 3.1566 4.2382 4.0998 4.9011
H 26 1.1993 0.6200 3.9696 4.8934 4.8731 5.0698
H 27 4.4263 3.8385 0.6200 1.9782 1.0910 4.6644
H 28 3.6738 3.0423 0.6200 2.2159 1.6011 4.4736
H 29 4.5719 4.5432 2.2094 0.6200 1.6060 2.5178
H 30 5.0551 4.8791 1.9879 0.6200 1.1033 3.3320
H 31 5.1084 4.8076 1.6153 0.9063 0.6200 3.8654
H 32 3.8627 4.4996 4.5027 3.5246 4.4408 0.6200
H 33 4.6154 5.1601 4.6013 3.3636 4.3458 0.6200
H 34 4.2753 4.6744 3.7478 2.4888 3.4691 0.6201
H 35 6.6972 6.2239 2.8235 2.7480 2.0791 5.6611
H 36 8.1878 7.6522 4.2849 4.2849 3.6201 7.1441
H 37 7.4714 7.3124 4.2069 3.0481 3.2070 4.9823
H 38 9.1297 8.6937 5.2920 4.9130 4.4727 7.5110
H 39 8.9347 8.8497 5.8207 4.5753 4.8213 5.9997
H 40 10.3613 10.0212 6.6473 5.9816 5.7415 8.2211
H 41 10.2760 10.0893 6.8647 5.8461 5.8809 7.5748
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 1.7321 1.0001 0.0000
C 16 2.0000 1.7321 1.0000 0.0000
C 17 2.6458 1.7321 1.0000 1.7320 0.0000
C 18 3.0000 2.6458 1.7320 1.0000 2.0000 0.0000
C 19 3.4641 2.6458 1.7320 2.0000 1.0000 1.7320
C 20 3.6055 3.0000 2.0000 1.7320 1.7320 1.0000
H 21 4.5027 5.4634 6.2063 6.1329 7.1480 7.0200
H 22 4.3027 5.1924 6.0348 6.1179 6.9185 7.0630
H 23 6.9161 7.8470 8.6375 8.5961 9.5577 9.4827
H 24 6.6844 7.6509 8.3751 8.2395 9.3272 9.0826
H 25 5.8226 6.6667 7.5497 7.6817 8.3988 8.6348
H 26 6.6049 7.4802 8.3368 8.4095 9.2104 9.3417
H 27 2.4870 3.2025 4.1449 4.4759 4.9245 5.4734
H 28 3.2131 3.9853 4.9077 5.1699 5.7135 6.1587
H 29 2.3637 3.3462 3.8204 3.5190 4.8171 4.3337
H 30 1.5597 2.5526 3.1062 2.9491 4.0904 3.8509
H 31 1.2583 2.2406 2.9635 3.0178 3.9012 3.9835
H 32 5.4476 6.4121 6.7552 6.2218 7.7505 6.7990
H 33 5.0900 6.0089 6.2394 5.6173 7.2200 6.1137
H 34 4.2743 5.2181 5.5232 4.9823 6.5164 5.5767
H 35 0.9341 0.8500 1.8500 2.5045 2.5045 3.4601
H 36 2.2901 1.4158 1.8397 2.8292 1.7732 3.5191
H 37 1.7732 1.8397 1.4158 0.6201 2.2901 1.4158
H 38 2.8292 1.8397 1.4158 2.2901 0.6200 2.6200
H 39 3.3533 3.1408 2.2901 1.4158 2.6200 0.6200
H 40 4.0130 3.1408 2.2900 2.6199 1.4157 2.2900
H 41 4.2100 3.6200 2.6199 2.2900 2.2900 1.4157
C 19 C 20 H 21 H 22 H 23 H 24
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C 19 0.0000
C 20 1.0000 0.0000
H 21 7.9223 7.8648 0.0000
H 22 7.7668 7.8315 0.9630 0.0000
H 23 10.3624 10.3279 2.4641 2.7013 0.0000
H 24 10.0797 9.9674 2.1890 2.7233 0.8574 0.0000
H 25 9.2786 9.3862 2.0215 1.5793 1.7272 2.2378
H 26 10.0687 10.1290 2.4460 2.3036 1.0000 1.7391
H 27 5.8459 6.0851 2.8131 2.1975 4.8917 4.8942
H 28 6.6216 6.8182 2.1966 1.4486 4.1145 4.1710
H 29 5.4408 5.2336 2.7451 3.0317 5.1829 4.7493
H 30 4.7816 4.6811 3.1838 3.2378 5.6471 5.3067
H 31 4.6884 4.7229 3.2474 3.1095 5.6745 5.4267
H 32 8.2211 7.7888 3.0795 4.0055 4.4030 3.6027
H 33 7.6126 7.1116 3.5688 4.4233 5.1820 4.4108
H 34 6.9814 6.5619 2.9513 3.7247 4.8768 4.1851
H 35 3.4601 3.8500 4.9044 4.5271 7.2162 7.0885
H 36 2.7430 3.4849 6.4278 5.9845 8.6854 8.6026
H 37 2.6200 2.2901 5.6071 5.6528 8.0706 7.6852
H 38 1.4158 2.2901 7.2993 6.9903 9.6653 9.4878
H 39 2.2901 1.4158 7.0953 7.2205 9.5448 9.0951
H 40 0.6200 1.4158 8.4960 8.3093 10.9263 10.6619
H 41 1.4158 0.6200 8.4092 8.4071 10.8732 10.4894
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8957 0.0000
H 27 3.5182 4.3733 0.0000
H 28 2.7129 3.5696 0.8053 0.0000
H 29 4.5817 5.1628 2.5968 2.7885 0.0000
H 30 4.8170 5.4952 2.1929 2.6076 0.8155 0.0000
H 31 4.6653 5.4104 1.6732 2.2208 1.3716 0.6379
H 32 4.9185 4.9766 5.0932 4.8244 3.0933 3.9087
H 33 5.5207 5.6774 5.1480 5.0140 2.8300 3.6233
H 34 4.9617 5.2354 4.2827 4.1858 1.9693 2.7740
H 35 5.9455 6.7832 2.4378 3.2379 3.1434 2.3294
H 36 7.3210 8.1857 3.8146 4.6164 4.6381 3.8241
H 37 7.2274 7.9271 4.1562 4.8006 2.9443 2.4351
H 38 8.4213 9.2575 4.9098 5.7122 5.1187 4.3527
H 39 8.7995 9.4682 5.7751 6.4182 4.3628 3.9829
H 40 9.8036 10.6069 6.3390 7.1257 6.0469 5.3739
H 41 9.9683 10.6995 6.6937 7.4201 5.7429 5.2286
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 4.4179 0.0000
H 33 4.2011 0.8768 0.0000
H 34 3.3367 1.2400 0.8768 0.0000
H 35 1.8427 6.2328 5.9397 5.1006 0.0000
H 36 3.3840 7.7301 7.3777 6.5643 1.5505 0.0000
H 37 2.5961 5.6020 4.9995 4.3627 2.4759 3.1269
H 38 4.0795 8.1232 7.6371 6.9001 2.4759 1.3800
H 39 4.2064 6.6000 5.8676 5.4038 3.9197 4.1077
H 40 5.2532 8.8410 8.2315 7.6012 3.9196 2.9999
H 41 5.3030 8.1823 7.4706 6.9695 4.4700 4.0600
H 37 H 38 H 39 H 40 H 41
-------------------------------------------------------
H 37 0.0000
H 38 2.8059 0.0000
H 39 1.6200 3.2400 0.0000
H 40 3.2400 1.6199 2.8059 0.0000
H 41 2.8059 2.8059 1.6199 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.4592128737
O 2 -0.2475125572
O 3 -0.3761721019
N 4 -0.2992284338
C 5 0.0137989853
C 6 0.0137989853
C 7 -0.0358023989
C 8 -0.0358023989
C 9 0.0000338785
C 10 0.0000338785
C 11 0.1060117486
C 12 -0.0121997762
C 13 0.3408584688
C 14 0.1767494214
C 15 -0.0084052408
C 16 -0.0555880339
C 17 -0.0555880339
C 18 -0.0614078299
C 19 -0.0614078299
C 20 -0.0617393907
H 21 0.0463612843
H 22 0.0463612843
H 23 0.0280793972
H 24 0.0280793972
H 25 0.0280793972
H 26 0.0280793972
H 27 0.0315956316
H 28 0.0315956316
H 29 0.0315956316
H 30 0.0315956316
H 31 0.0734624410
H 32 0.0390806579
H 33 0.0390806579
H 34 0.0390806579
H 35 0.0761511924
H 36 0.2109635471
H 37 0.0621230743
H 38 0.0621230743
H 39 0.0617675912
H 40 0.0617675912
H 41 0.0617583644
BOND ANGLES
13 1 11 C2 O3 C3 120.001
1 11 31 O3 C3 HC 62.998
11 1 13 C3 O3 C2 120.001
1 13 14 O3 C2 C3 119.999
36 3 14 HO O3 C3 119.997
3 14 15 O3 C3 Car 119.998
3 14 35 O3 C3 HC 59.999
14 3 36 C3 O3 HO 119.997
6 4 5 C3 N3 C3 23.080
4 5 7 N3 C3 C3 149.354
4 5 10 N3 C3 C3 70.387
4 5 21 N3 C3 HC 140.516
12 4 5 C3 N3 C3 173.147
4 5 7 N3 C3 C3 149.354
4 5 10 N3 C3 C3 70.387
4 5 21 N3 C3 HC 140.516
5 4 6 C3 N3 C3 23.080
4 6 8 N3 C3 C3 126.273
4 6 9 N3 C3 C3 115.226
4 6 22 N3 C3 HC 174.478
12 4 6 C3 N3 C3 163.774
4 6 8 N3 C3 C3 126.273
4 6 9 N3 C3 C3 115.226
4 6 22 N3 C3 HC 174.478
5 4 12 C3 N3 C3 173.147
4 12 32 N3 C3 HC 90.001
4 12 33 N3 C3 HC 179.974
4 12 34 N3 C3 HC 90.004
6 4 12 C3 N3 C3 163.774
4 12 32 N3 C3 HC 90.001
4 12 33 N3 C3 HC 179.974
4 12 34 N3 C3 HC 90.004
10 5 7 C3 C3 C3 140.259
5 7 8 C3 C3 C3 97.501
5 7 23 C3 C3 HC 174.997
5 7 24 C3 C3 HC 87.504
21 5 7 HC C3 C3 70.130
5 7 8 C3 C3 C3 97.501
5 7 23 C3 C3 HC 174.997
5 7 24 C3 C3 HC 87.504
7 5 10 C3 C3 C3 140.259
5 10 11 C3 C3 C3 113.239
5 10 29 C3 C3 HC 82.256
5 10 30 C3 C3 HC 164.506
21 5 10 HC C3 C3 70.129
5 10 11 C3 C3 C3 113.239
5 10 29 C3 C3 HC 82.256
5 10 30 C3 C3 HC 164.506
7 5 21 C3 C3 HC 70.130
10 5 21 C3 C3 HC 70.129
9 6 8 C3 C3 C3 118.501
6 8 25 C3 C3 HC 92.503
6 8 26 C3 C3 HC 174.998
22 6 8 HC C3 C3 59.249
6 8 25 C3 C3 HC 92.503
6 8 26 C3 C3 HC 174.998
8 6 9 C3 C3 C3 118.501
6 9 11 C3 C3 C3 117.001
6 9 27 C3 C3 HC 162.001
6 9 28 C3 C3 HC 81.006
22 6 9 HC C3 C3 59.252
6 9 11 C3 C3 C3 117.001
6 9 27 C3 C3 HC 162.001
6 9 28 C3 C3 HC 81.006
8 6 22 C3 C3 HC 59.249
9 6 22 C3 C3 HC 59.252
23 7 8 HC C3 C3 87.503
7 8 25 C3 C3 HC 175.004
7 8 26 C3 C3 HC 92.497
24 7 8 HC C3 C3 174.995
7 8 25 C3 C3 HC 175.004
7 8 26 C3 C3 HC 92.497
8 7 23 C3 C3 HC 87.503
24 7 23 HC C3 HC 87.492
8 7 24 C3 C3 HC 174.995
23 7 24 HC C3 HC 87.492
26 8 25 HC C3 HC 92.499
25 8 26 HC C3 HC 92.499
27 9 11 HC C3 C3 80.999
9 11 31 C3 C3 HC 170.999
28 9 11 HC C3 C3 161.993
9 11 31 C3 C3 HC 170.999
11 9 27 C3 C3 HC 80.999
28 9 27 HC C3 HC 80.995
11 9 28 C3 C3 HC 161.993
27 9 28 HC C3 HC 80.995
29 10 11 HC C3 C3 164.504
10 11 31 C3 C3 HC 62.998
30 10 11 HC C3 C3 82.255
10 11 31 C3 C3 HC 62.998
11 10 29 C3 C3 HC 164.504
30 10 29 HC C3 HC 82.250
11 10 30 C3 C3 HC 82.255
29 10 30 HC C3 HC 82.250
33 12 32 HC C3 HC 90.000
34 12 32 HC C3 HC 179.974
32 12 33 HC C3 HC 90.000
34 12 33 HC C3 HC 89.995
32 12 34 HC C3 HC 179.974
33 12 34 HC C3 HC 89.995
35 14 15 HC C3 Car 179.974
14 15 16 C3 Car Car 119.998
14 15 17 C3 Car Car 120.001
15 14 35 Car C3 HC 179.974
17 15 16 Car Car Car 120.001
15 16 18 Car Car Car 120.001
15 16 37 Car Car HC 119.997
16 15 17 Car Car Car 120.001
15 17 19 Car Car Car 119.999
15 17 38 Car Car HC 120.001
37 16 18 HC Car Car 120.002
16 18 20 Car Car Car 119.999
16 18 39 Car Car HC 120.001
18 16 37 Car Car HC 120.002
38 17 19 HC Car Car 120.001
17 19 20 Car Car Car 120.001
17 19 40 Car Car HC 119.998
19 17 38 Car Car HC 120.001
39 18 20 HC Car Car 120.001
18 20 41 Car Car HC 119.998
20 18 39 Car Car HC 120.001
40 19 20 HC Car Car 120.002
19 20 41 Car Car HC 120.002
20 19 40 Car Car HC 120.002
TORSION ANGLES
13 1 11 9 179.974
13 1 11 10 0.026
13 1 11 31 0.026
11 1 13 2 0.026
11 1 13 14 179.974
36 3 14 13 179.974
36 3 14 15 0.026
36 3 14 35 179.974
6 4 5 7 179.974
6 4 5 10 0.026
6 4 5 21 0.026
12 4 5 7 0.026
12 4 5 10 179.974
12 4 5 21 179.974
5 4 6 8 0.026
5 4 6 9 179.974
5 4 6 22 179.974
12 4 6 8 179.974
12 4 6 9 0.026
12 4 6 22 0.026
5 4 12 32 0.026
5 4 12 33 179.974
5 4 12 34 179.974
6 4 12 32 179.974
6 4 12 33 0.026
6 4 12 34 0.026
4 5 7 8 179.974
4 5 7 23 0.026
4 5 7 24 0.026
10 5 7 8 0.026
10 5 7 23 179.974
10 5 7 24 179.974
21 5 7 8 0.026
21 5 7 23 179.974
21 5 7 24 179.974
4 5 10 11 179.974
4 5 10 29 0.026
4 5 10 30 0.026
7 5 10 11 0.026
7 5 10 29 179.974
7 5 10 30 179.974
21 5 10 11 0.026
21 5 10 29 179.974
21 5 10 30 179.974
4 6 8 7 0.026
4 6 8 25 179.974
4 6 8 26 0.026
9 6 8 7 179.974
9 6 8 25 0.026
9 6 8 26 179.974
22 6 8 7 179.974
22 6 8 25 0.026
22 6 8 26 179.974
4 6 9 11 0.026
4 6 9 27 179.974
4 6 9 28 179.974
8 6 9 11 179.974
8 6 9 27 0.026
8 6 9 28 0.026
22 6 9 11 179.974
22 6 9 27 0.026
22 6 9 28 0.026
5 7 8 6 0.026
5 7 8 25 0.026
5 7 8 26 179.974
23 7 8 6 179.974
23 7 8 25 179.974
23 7 8 26 0.026
24 7 8 6 179.974
24 7 8 25 179.974
24 7 8 26 0.026
6 9 11 1 179.974
6 9 11 10 0.026
6 9 11 31 0.026
27 9 11 1 0.026
27 9 11 10 179.974
27 9 11 31 179.974
28 9 11 1 0.026
28 9 11 10 179.974
28 9 11 31 179.974
5 10 11 1 179.974
5 10 11 9 0.026
5 10 11 31 179.974
29 10 11 1 0.026
29 10 11 9 179.974
29 10 11 31 0.026
30 10 11 1 0.026
30 10 11 9 179.974
30 10 11 31 0.026
1 13 14 3 0.026
1 13 14 15 179.974
1 13 14 35 0.026
2 13 14 3 179.974
2 13 14 15 0.026
2 13 14 35 179.974
3 14 15 16 179.974
3 14 15 17 0.026
13 14 15 16 0.026
13 14 15 17 179.974
35 14 15 16 179.974
35 14 15 17 0.026
14 15 16 18 179.974
14 15 16 37 0.026
17 15 16 18 0.026
17 15 16 37 179.974
14 15 17 19 179.974
14 15 17 38 0.026
16 15 17 19 0.026
16 15 17 38 179.974
15 16 18 20 0.026
15 16 18 39 179.974
37 16 18 20 179.974
37 16 18 39 0.026
15 17 19 20 0.026
15 17 19 40 179.974
38 17 19 20 179.974
38 17 19 40 0.026
16 18 20 19 0.026
16 18 20 41 179.974
39 18 20 19 179.974
39 18 20 41 0.026
17 19 20 18 0.026
17 19 20 41 179.974
40 19 20 18 179.974
40 19 20 41 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 14 is chiral: counterclockwise
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