|
Tropacine
8-methyl-8-azabicyclo[3.2.1]oct-3-yl diphenylacetate |
|
|
|
ID: BBC/501 CAS:6878-98-4 Supplier:Aronis SMILES:C(=O)(O[C@@H]1C[C@@H]2N([C@H](C1)CC2)C)C(c1ccccc1)c1ccccc1 FORMULA: C22H25NO2
MASS: 335.4394
EXACT MASS: 335.1885290
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 O 5 C 6
------------------------------------------------------------------
C 1 0.0000
N 2 4.5107 0.0000
C 3 4.6577 1.6152 0.0000
C 4 3.9902 1.5829 3.0584 0.0000
O 5 1.2849 3.6855 3.5138 3.6107 0.0000
C 6 2.2375 2.3839 2.4541 2.4494 1.3045 0.0000
C 7 1.2813 5.7528 5.7406 5.2690 2.2275 3.4147
C 8 2.6395 2.1625 3.0596 1.3566 2.3204 1.3618
C 9 3.3949 2.1826 1.3663 3.0543 2.1859 1.3566
O 10 1.2839 4.3815 4.9640 3.4352 2.2188 2.5603
C 11 5.0222 0.8926 2.4513 1.3663 4.3560 3.0595
C 12 5.2618 0.9185 1.3487 2.4564 4.3095 3.0512
C 13 2.2473 6.7196 6.8929 5.9972 3.4175 4.4849
C 14 2.1553 6.2231 5.8939 6.0155 2.5377 3.8416
C 15 3.3156 1.2160 1.7700 1.6346 2.4758 1.1715
C 16 3.2927 7.4683 7.1002 7.2304 3.7830 5.0868
C 17 2.5831 6.6268 7.1037 5.6292 3.8681 4.6512
C 18 3.4605 7.9689 8.0266 7.3008 4.5136 5.6766
C 19 2.5199 5.6356 5.0044 5.7683 2.1693 3.3667
C 20 3.8887 7.8138 8.3768 6.7015 5.1736 5.9305
C 21 4.3930 8.1962 7.5830 8.1738 4.5889 5.8684
C 22 3.8134 6.5400 5.6505 6.8760 3.3559 4.4303
C 23 4.5139 8.9656 9.1540 8.1467 5.6602 6.7514
C 24 4.6898 8.8925 9.3152 7.8712 5.9459 6.8627
C 25 4.5981 7.8000 6.9640 8.0236 4.4279 5.6049
C 7 C 8 C 9 O 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 3.9203 0.0000
C 9 4.4095 2.4495 0.0000
O 10 2.2223 2.2402 3.9047 0.0000
C 11 6.2953 2.4541 3.0584 4.6771 0.0000
C 12 6.4655 3.0556 2.4442 5.2452 1.3663 0.0000
C 13 1.2880 4.7096 5.5975 2.6075 7.1577 7.4982
C 14 1.2062 4.6639 4.5277 3.3226 6.8795 6.8205
C 15 4.5441 1.2899 1.4207 3.3269 1.9124 1.9576
C 16 2.1120 5.8747 5.7365 4.3341 8.1215 8.0581
C 17 2.2287 4.4860 5.9224 2.2470 6.9098 7.4820
C 18 2.2861 6.0010 6.6937 3.9175 8.4407 8.7186
C 19 2.2055 4.4897 3.6724 3.8036 6.3972 6.0916
C 20 3.4162 5.6538 7.2180 3.4497 8.0250 8.6899
C 21 3.3439 6.8379 6.2595 5.5420 8.9262 8.6781
C 22 3.3757 5.6545 4.4260 5.0972 7.3587 6.8656
C 23 3.4525 6.9085 7.8458 4.7115 9.3626 9.7582
C 24 3.9067 6.7518 8.0835 4.5134 9.1681 9.7434
C 25 3.8228 6.7480 5.7191 5.8528 8.5974 8.1628
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 2.1374 0.0000
C 15 5.5439 5.0131 0.0000
C 16 2.4128 1.2453 6.2583 0.0000
C 17 1.3132 3.3233 5.5451 3.7258 0.0000
C 18 1.3104 2.5711 6.7761 2.1448 2.2588 0.0000
C 19 3.3797 1.3380 4.4849 2.2480 4.4341 3.9080
C 20 2.2504 4.3874 6.7760 4.5096 1.3057 2.5679
C 21 3.7647 2.2383 7.0200 1.3521 5.0778 3.3529
C 22 4.4174 2.2805 5.4674 2.6275 5.5813 4.6614
C 23 2.2666 3.8418 7.8017 3.3225 2.6341 1.2708
C 24 2.6194 4.6195 7.8000 4.3862 2.2664 2.2441
C 25 4.5722 2.6166 6.6912 2.2940 5.8527 4.4341
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 5.5999 0.0000
C 21 2.5880 5.8243 0.0000
C 22 1.2937 6.6677 2.2470 0.0000
C 23 5.1789 2.2609 4.3945 5.9023 0.0000
C 24 5.9332 1.2801 5.5804 6.8332 1.3423 0.0000
C 25 2.2588 6.7630 1.2828 1.3199 5.5667 6.6778
C 25
-----------
C 25 0.0000
ATOMIC CHARGES
C 1 0.3246503256
N 2 -0.2738373120
C 3 0.0611325279
C 4 0.0611325279
O 5 -0.4517366628
C 6 0.1715403547
C 7 0.1434604015
C 8 0.0595944217
C 9 0.0595944217
O 10 -0.2493868469
C 11 0.0174627764
C 12 0.0174627764
C 13 -0.0078556764
C 14 -0.0078556764
C 15 0.0895608042
C 16 -0.0034204314
C 17 -0.0034204314
C 18 -0.0034204314
C 19 -0.0034204314
C 20 -0.0002996116
C 21 -0.0002996116
C 22 -0.0002996116
C 23 -0.0002996116
C 24 -0.0000194957
C 25 -0.0000194957
BOND ANGLES
7 1 5 C3 C2 O3 120.453
10 1 5 O2 C2 O3 119.478
5 1 7 O3 C2 C3 120.453
1 7 13 C2 C3 Car 122.015
1 7 14 C2 C3 Car 120.069
10 1 7 O2 C2 C3 120.069
1 7 13 C2 C3 Car 122.015
1 7 14 C2 C3 Car 120.069
5 1 10 O3 C2 O2 119.478
7 1 10 C3 C2 O2 120.069
9 3 2 C3 C3 N3 93.740
3 2 15 C3 N3 C3 75.933
12 3 2 C3 C3 N3 34.648
3 2 15 C3 N3 C3 75.933
8 4 2 C3 C3 N3 94.416
4 2 15 C3 N3 C3 70.067
11 4 2 C3 C3 N3 34.243
4 2 15 C3 N3 C3 70.067
2 3 9 N3 C3 C3 93.740
12 3 9 C3 C3 C3 128.388
2 3 12 N3 C3 C3 34.648
9 3 12 C3 C3 C3 128.388
2 4 8 N3 C3 C3 94.416
11 4 8 C3 C3 C3 128.659
2 4 11 N3 C3 C3 34.243
4 11 12 C3 C3 C3 128.034
8 4 11 C3 C3 C3 128.659
4 11 12 C3 C3 C3 128.034
8 6 5 C3 C3 O3 120.965
9 6 5 C3 C3 O3 110.439
5 6 8 O3 C3 C3 120.965
9 6 8 C3 C3 C3 128.596
5 6 9 O3 C3 C3 110.439
8 6 9 C3 C3 C3 128.596
14 7 13 Car C3 Car 117.916
7 13 17 C3 Car Car 117.916
7 13 18 C3 Car Car 123.238
13 7 14 Car C3 Car 117.916
7 14 16 C3 Car Car 118.967
7 14 19 C3 Car Car 120.108
18 13 17 Car Car Car 118.846
13 17 20 Car Car Car 118.473
17 13 18 Car Car Car 118.846
13 18 23 Car Car Car 122.823
19 14 16 Car Car Car 120.925
14 16 21 Car Car Car 118.967
16 14 19 Car Car Car 120.925
14 19 22 Car Car Car 120.108
TORSION ANGLES
7 1 5 6 179.974
10 1 5 6 0.026
5 1 7 13 179.974
5 1 7 14 0.026
10 1 7 13 0.026
10 1 7 14 179.974
9 3 2 15 0.026
9 3 2 4 0.026
12 3 2 15 179.974
12 3 2 4 179.974
8 4 2 3 0.026
8 4 2 15 0.026
11 4 2 3 179.974
11 4 2 15 179.974
2 3 9 6 0.026
12 3 9 6 0.026
2 3 12 11 0.026
9 3 12 11 0.026
2 4 8 6 0.026
11 4 8 6 0.026
2 4 11 12 0.026
8 4 11 12 0.026
8 6 5 1 0.026
9 6 5 1 179.974
5 6 8 4 179.974
9 6 8 4 0.026
5 6 9 3 179.974
8 6 9 3 0.026
1 7 13 17 0.026
1 7 13 18 179.974
14 7 13 17 179.974
14 7 13 18 0.026
1 7 14 16 179.974
1 7 14 19 0.026
13 7 14 16 0.026
13 7 14 19 179.974
4 11 12 3 0.026
7 13 17 20 179.974
18 13 17 20 0.026
7 13 18 23 179.974
17 13 18 23 0.026
7 14 16 21 179.974
19 14 16 21 0.026
7 14 19 22 179.974
16 14 19 22 0.026
14 16 21 25 0.026
13 17 20 24 0.026
13 18 23 24 0.026
14 19 22 25 0.026
17 20 24 23 0.026
16 21 25 22 0.026
19 22 25 21 0.026
18 23 24 20 0.026
CHIRAL ATOMS
N 2 is chiral: counterclockwise
C 3 is chiral: clockwise
C 4 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
|