|
6-Amino-3-methoxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
|
|
|
ID: B204053 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(CCC2)N)O)OC FORMULA: C12H17NO2
MASS: 207.2689
EXACT MASS: 207.1259288
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.5315 0.0000
C 3 0.9205 0.5315 0.0000
C 4 1.0630 0.9206 0.5315 0.0000
C 5 0.9206 1.0630 0.9205 0.5315 0.0000
C 6 0.5315 0.9206 1.0630 0.9206 0.5315 0.0000
C 7 1.5906 1.3767 0.8784 0.5316 0.9578 1.4287
C 8 1.9982 1.8665 1.3950 0.9577 1.1942 1.7217
C 9 2.1018 2.1018 1.7093 1.1943 1.1942 1.7093
C 10 1.8665 1.9982 1.7216 1.1942 0.9577 1.3950
C 11 1.3767 1.5906 1.4286 0.9578 0.5316 0.8784
N 12 2.2743 2.4745 2.2383 1.7165 1.4127 1.7632
O 13 1.4849 1.8412 1.8125 1.4125 0.8999 0.9563
O 14 0.5313 0.9216 1.4067 1.5943 1.4052 0.9192
C 15 0.0024 0.5336 0.9218 1.0630 0.9194 0.5294
C 7 C 8 C 9 C 10 C 11 N 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.5314 0.0000
C 9 0.9577 0.5315 0.0000
C 10 1.1942 0.9577 0.5314 0.0000
C 11 1.1943 1.1942 0.9576 0.5314 0.0000
N 12 1.7165 1.4127 0.9001 0.5316 0.9000 0.0000
O 13 1.7163 1.7162 1.4124 0.8998 0.5312 0.9925
O 14 2.1215 2.5250 2.5991 2.3138 1.7962 2.6691
C 15 1.5907 1.9979 2.1008 1.8651 1.3750 2.2726
O 13 O 14 C 15
---------------------------------
O 13 0.0000
O 14 1.7749 0.0000
C 15 1.4827 0.5313 0.0000
ATOMIC CHARGES
C 1 0.1384776456
C 2 0.0365595185
C 3 -0.0013878518
C 4 -0.0235435095
C 5 0.0081928434
C 6 0.0347986454
C 7 0.0261638775
C 8 0.0062479643
C 9 0.0223263619
C 10 0.1263095159
C 11 0.1914319359
N 12 -0.1298643351
O 13 -0.2167424999
O 14 -0.4714364956
C 15 0.2524663833
BOND ANGLES
7 4 5 C3 Car Car 128.569
4 5 6 Car Car Car 120.004
5 4 7 Car Car C3 128.569
4 7 8 Car C3 C3 128.569
12 10 11 N3 C3 C3 115.707
10 11 5 C3 C3 Car 128.569
10 11 13 C3 C3 O3 115.718
13 11 5 O3 C3 Car 115.713
11 5 6 C3 Car Car 111.427
11 10 12 C3 C3 N3 115.707
2 1 14 Car Car O3 120.257
1 14 15 Car O3 C3 0.261
5 11 13 Car C3 O3 115.713
14 1 2 O3 Car Car 120.257
1 2 3 Car Car Car 119.995
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
11 5 6 1 179.974
5 6 1 14 179.974
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 12 179.974
9 10 11 5 0.026
9 10 11 13 179.974
12 10 11 5 179.974
12 10 11 13 0.026
10 11 5 4 0.026
10 11 5 6 179.974
13 11 5 4 179.974
13 11 5 6 0.026
6 1 14 15 0.026
2 1 14 15 179.974
6 1 2 3 0.026
14 1 2 3 179.974
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
|