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(6-Amino-5-hydroxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-carbamic acid benzyl ester 1HCl salt |
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ID: B204037 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(cc2c(c1)C(C(CCC2)N)O)NC(=O)OCc1ccccc1 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 0.6000 0.0000
C 3 1.0392 0.6000 0.0000
C 4 1.2001 1.0393 0.6001 0.0000
C 5 1.0393 1.2001 1.0393 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0393 0.6001 0.0000
C 7 1.7956 1.5541 0.9916 0.6000 1.0812 1.6128
C 8 2.2558 2.1071 1.5748 1.0811 1.3482 1.9436
C 9 2.3726 2.3726 1.9297 1.3481 1.3481 1.9297
C 10 2.1071 2.2558 1.9436 1.3482 1.0811 1.5748
C 11 1.5541 1.7956 1.6128 1.0812 0.6000 0.9916
O 12 1.6763 2.0787 2.0464 1.5948 1.0161 1.0797
N 13 2.5674 2.7935 2.5269 1.9377 1.5947 1.9904
N 14 1.0394 0.6001 1.0393 1.5876 1.8002 1.5876
C 15 5.9975 5.9400 6.4534 6.9783 7.0274 6.5590
C 16 5.9457 6.0137 6.5785 7.0412 6.9832 6.4538
C 17 4.9520 5.1074 5.6962 6.1029 5.9735 5.4149
C 18 3.7877 3.8936 4.4747 4.9065 4.8230 4.2892
C 19 3.8686 3.7787 4.2886 4.8159 4.8867 4.4459
C 20 5.0755 4.9319 5.4023 5.9568 6.0762 5.6620
C 21 3.0756 2.8324 3.2612 3.8323 4.0154 3.6756
O 22 1.8259 1.6269 2.1237 2.6572 2.7835 2.4257
C 23 1.5857 1.0380 1.2002 1.8003 2.1629 2.0772
O 24 1.0375 0.6239 0.0498 0.5504 0.9950 1.1733
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 0.5999 0.0000
C 9 1.0811 0.6000 0.0000
C 10 1.3482 1.0812 0.6000 0.0000
C 11 1.3482 1.3482 1.0811 0.5999 0.0000
O 12 1.9378 1.9378 1.5948 1.0161 0.6001 0.0000
N 13 1.9377 1.5948 1.0161 0.6000 1.0160 1.1207
N 14 2.0294 2.6137 2.9353 2.8511 2.3952 2.6544
C 15 7.4428 8.0271 8.3071 8.1038 7.5458 7.5345
C 16 7.5638 8.1189 8.3149 8.0282 7.4421 7.3316
C 17 6.6580 7.1833 7.3199 6.9845 6.3889 6.2245
C 18 5.4476 5.9874 6.1599 5.8638 5.2773 5.1765
C 19 5.2783 5.8623 6.1492 5.9670 5.4226 5.4601
C 20 6.3794 6.9738 7.3020 7.1571 6.6277 6.6916
C 21 4.2273 4.8246 5.1803 5.0859 4.5934 4.7464
O 22 3.1140 3.6973 3.9987 3.8612 3.3527 3.4968
C 23 2.0961 2.6959 3.1144 3.1397 2.7610 3.1033
O 24 0.9526 1.5324 1.8816 1.8938 1.5657 2.0043
N 13 N 14 C 15 C 16 C 17 C 18
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N 13 0.0000
N 14 3.3933 0.0000
C 15 8.5488 5.4141 0.0000
C 16 8.4077 5.5627 1.2500 0.0000
C 17 7.3228 4.7293 2.1659 1.2514 0.0000
C 18 6.2451 3.4913 2.4998 2.1648 1.2483 0.0000
C 19 6.4339 3.2493 2.1648 2.4998 2.1641 1.2500
C 20 7.6426 4.3708 1.2514 2.1659 2.5000 2.1641
C 21 5.6066 2.2476 3.3069 3.7497 3.3059 2.1650
O 22 4.3680 1.0845 4.3298 4.5066 3.7483 2.4999
C 23 3.7154 0.5975 5.4484 5.7280 4.9983 3.7500
O 24 2.4774 1.0812 6.4949 6.6141 5.7264 4.5069
C 19 C 20 C 21 O 22 C 23 O 24
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C 19 0.0000
C 20 1.2483 0.0000
C 21 1.2500 2.1631 0.0000
O 22 2.1650 3.3052 1.2500 0.0000
C 23 3.3072 4.3282 2.1651 1.2501 0.0000
O 24 4.3301 5.4467 3.3072 2.1651 1.2500 0.0000
ATOMIC CHARGES
C 1 0.0164445460
C 2 0.0763738676
C 3 0.0122104058
C 4 -0.0224480865
C 5 0.0052642956
C 6 -0.0007686896
C 7 0.0262041430
C 8 0.0062485079
C 9 0.0223263583
C 10 0.1263081509
C 11 0.1913350100
O 12 -0.2167438751
N 13 -0.1298643410
N 14 -0.1424407318
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 0.2367724979
O 22 -0.4283073233
C 23 0.4257419552
O 24 -0.2241703839
BOND ANGLES
13 10 11 N3 C3 C3 115.715
10 11 5 C3 C3 Car 128.571
10 11 12 C3 C3 O3 115.722
12 11 5 O3 C3 Car 115.707
11 5 6 C3 Car Car 111.432
5 11 12 Car C3 O3 115.707
11 10 13 C3 C3 N3 115.715
3 2 14 Car Car Nam 119.995
2 14 23 Car Nam C2 120.158
14 2 3 Nam Car Car 119.995
2 3 4 Car Car Car 120.003
7 4 5 C3 Car Car 128.572
4 5 6 Car Car Car 119.996
5 4 7 Car Car C3 128.572
4 7 8 Car C3 C3 128.571
20 15 16 Car Car Car 119.962
15 16 17 Car Car Car 119.962
21 19 20 C3 Car Car 119.955
16 15 20 Car Car Car 119.962
20 19 21 Car Car C3 119.955
19 21 22 Car C3 O3 119.999
TORSION ANGLES
13 10 11 5 179.974
13 10 11 12 0.026
9 10 11 5 0.026
9 10 11 12 179.974
10 11 5 4 0.026
10 11 5 6 179.974
12 11 5 4 179.974
12 11 5 6 0.026
1 2 14 23 179.974
3 2 14 23 0.026
2 14 23 22 179.974
2 14 23 24 0.026
6 1 2 14 179.974
6 1 2 3 0.026
14 2 3 4 179.974
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 11 179.974
3 4 5 6 0.026
7 4 5 11 0.026
7 4 5 6 179.974
11 5 6 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
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 13 179.974
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 0.026
20 19 21 22 179.974
19 21 22 23 179.974
21 22 23 14 179.974
21 22 23 24 179.974
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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