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(8-Amino-9-hydroxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-1-yl)-carbamic acid benzyl ester 1HCl salt |
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ID: B204045 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1ccc2c(c1NC(=O)OCc1ccccc1)C(C(CCC2)N)O FORMULA: C19H22N2O3
MASS: 326.3896
EXACT MASS: 326.1630426
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.5551 0.0000
C 3 0.9615 0.5552 0.0000
C 4 1.1102 0.9615 0.5551 0.0000
C 5 0.9615 1.1102 0.9615 0.5551 0.0000
C 6 0.5552 0.9615 1.1103 0.9615 0.5551 0.0000
C 7 1.6612 1.4378 0.9173 0.5551 1.0003 1.4921
C 8 2.0870 1.9495 1.4569 1.0003 1.2473 1.7981
C 9 2.1952 2.1952 1.7853 1.2474 1.2474 1.7853
C 10 1.9495 2.0870 1.7981 1.2473 1.0003 1.4569
C 11 1.4378 1.6612 1.4921 1.0003 0.5551 0.9173
N 12 2.3754 2.5845 2.3378 1.7928 1.4755 1.8414
N 13 0.9409 1.4462 1.6415 1.4461 0.9409 0.5312
O 14 1.6485 2.0000 1.9395 1.4970 0.9790 1.0939
C 15 2.2272 2.4824 2.2868 1.7590 1.3754 1.6807
C 16 2.3675 2.5093 2.2028 1.6483 1.4232 1.8626
C 17 2.0797 2.1227 1.7498 1.1988 1.1209 1.6432
C 18 1.5496 1.6068 1.2840 0.7312 0.5950 1.1345
C 19 1.3254 1.5647 1.4233 0.9549 0.4695 0.8018
C 20 1.7425 2.0588 1.9535 1.4804 0.9947 1.1881
C 21 0.8242 1.1707 1.2079 0.9252 0.4057 0.2760
O 22 0.9389 1.4435 1.6380 1.4422 0.9368 0.5277
C 23 0.8068 1.3613 1.7214 1.6943 1.2917 0.7474
O 24 0.4667 0.9535 1.4210 1.5613 1.3215 0.7978
C 7 C 8 C 9 C 10 C 11 N 12
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C 7 0.0000
C 8 0.5551 0.0000
C 9 1.0003 0.5552 0.0000
C 10 1.2473 1.0003 0.5551 0.0000
C 11 1.2473 1.2473 1.0003 0.5551 0.0000
N 12 1.7928 1.4755 0.9400 0.5551 0.9401 0.0000
N 13 1.9393 2.1533 2.0147 1.5695 1.0251 1.8084
O 14 1.7788 1.7415 1.3950 0.8497 0.5315 0.9144
C 15 1.8374 1.5892 1.0875 0.5992 0.8214 0.2543
C 16 1.5652 1.1939 0.6441 0.4236 0.9467 0.3170
C 17 1.0403 0.6775 0.1916 0.3652 0.8223 0.7985
C 18 0.8005 0.7698 0.6529 0.5168 0.4846 1.0672
C 19 1.2518 1.3010 1.0927 0.6683 0.1158 1.0503
C 20 1.7131 1.6307 1.2539 0.7019 0.4830 0.7523
C 21 1.4044 1.6349 1.5590 1.1946 0.6471 1.5657
O 22 1.9352 2.1494 2.0112 1.5663 1.0217 1.8061
C 23 2.2355 2.5391 2.4755 2.0690 1.5153 2.3360
O 24 2.1157 2.5154 2.5683 2.2541 1.7096 2.6155
N 13 O 14 C 15 C 16 C 17 C 18
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N 13 0.0000
O 14 0.9173 0.0000
C 15 1.5957 0.6848 0.0000
C 16 1.9183 1.0861 0.5313 0.0000
C 17 1.8437 1.2036 0.9201 0.5312 0.0000
C 18 1.4093 1.0036 1.0624 0.9201 0.5312 0.0000
C 19 0.9237 0.5448 0.9201 1.0625 0.9200 0.5312
C 20 1.0645 0.1663 0.5312 0.9202 1.0624 0.9201
C 21 0.5353 0.8380 1.4055 1.5938 1.4055 0.9201
O 22 0.0040 0.9156 1.5937 1.9155 1.8402 1.4055
C 23 0.5293 1.4458 2.1250 2.4346 2.3156 1.8403
O 24 0.9202 1.7906 2.4345 2.6563 2.4345 1.9155
C 19 C 20 C 21 O 22 C 23 O 24
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C 19 0.0000
C 20 0.5313 0.0000
C 21 0.5313 0.9202 0.0000
O 22 0.9202 1.0625 0.5313 0.0000
C 23 1.4056 1.5938 0.9202 0.5313 0.0000
O 24 1.5938 1.9155 1.0625 0.9202 0.5313 0.0000
ATOMIC CHARGES
C 1 0.0164476137
C 2 0.0009955560
C 3 -0.0044166482
C 4 -0.0224879912
C 5 0.0206429367
C 6 0.0748107095
C 7 0.0262036043
C 8 0.0062485080
C 9 0.0223269692
C 10 0.1263526315
C 11 0.1925769949
N 12 -0.1298637279
N 13 -0.1426807738
O 14 -0.2166983445
C 15 -0.0002074756
C 16 -0.0000171340
C 17 -0.0002074756
C 18 -0.0006876068
C 19 0.0213209917
C 20 -0.0006876068
C 21 0.2367724974
O 22 -0.4283074028
C 23 0.4257336857
O 24 -0.2241705113
BOND ANGLES
7 4 5 C3 Car Car 128.571
4 5 6 Car Car Car 120.006
13 6 1 Nam Car Car 120.001
6 1 2 Car Car Car 120.001
5 4 7 Car Car C3 128.571
4 7 8 Car C3 C3 128.574
12 10 11 N3 C3 C3 115.717
10 11 5 C3 C3 Car 128.574
10 11 14 C3 C3 O3 102.855
14 11 5 O3 C3 Car 128.571
11 5 6 C3 Car Car 111.423
11 10 12 C3 C3 N3 115.717
1 6 13 Car Car Nam 120.001
6 13 23 Car Nam C2 89.621
5 11 14 Car C3 O3 128.571
20 15 16 Car Car Car 120.006
15 16 17 Car Car Car 119.983
21 19 20 C3 Car Car 119.996
16 15 20 Car Car Car 120.006
20 19 21 Car Car C3 119.996
19 21 22 Car C3 O3 119.996
TORSION ANGLES
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
3 4 5 11 179.974
7 4 5 6 179.974
7 4 5 11 0.026
4 5 6 1 0.026
4 5 6 13 179.974
11 5 6 1 179.974
11 5 6 13 0.026
5 6 1 2 0.026
13 6 1 2 179.974
3 4 7 8 179.974
5 4 7 8 0.026
4 7 8 9 0.026
7 8 9 10 0.026
8 9 10 11 0.026
8 9 10 12 179.974
9 10 11 5 0.026
9 10 11 14 179.974
12 10 11 5 179.974
12 10 11 14 0.026
10 11 5 4 0.026
10 11 5 6 179.974
14 11 5 4 179.974
14 11 5 6 0.026
5 6 13 23 179.974
1 6 13 23 0.026
6 13 23 22 0.026
6 13 23 24 0.026
6 1 2 3 0.026
20 15 16 17 0.026
15 16 17 18 0.026
16 17 18 19 0.026
17 18 19 20 0.026
17 18 19 21 179.974
18 19 20 15 0.026
21 19 20 15 179.974
16 15 20 19 0.026
18 19 21 22 179.974
20 19 21 22 0.026
19 21 22 23 179.974
21 22 23 13 179.974
21 22 23 24 0.026
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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