|
(S)-3-Aminotetrahydrofuran tosylate |
|
|
|
ID: API-28784 CAS:104530-79-2 Supplier:APIchem SMILES:O1CC(N)CC1 ChemMol.com FORMULA: C4H9NO
MASS: 87.1204
EXACT MASS: 87.0684139
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
N 2 2.5876 0.0000
C 3 1.6180 1.0000 0.0000
C 4 1.6180 1.7820 1.0000 0.0000
C 5 1.0000 1.7819 0.9999 1.6180 0.0000
C 6 1.0000 2.5876 1.6180 0.9999 1.6180 0.0000
H 7 1.8210 0.9063 0.6200 1.6153 0.9063 2.1026
H 8 2.1989 1.5351 1.1202 0.6200 2.0014 1.6116
H 9 2.0013 2.2972 1.6116 0.6199 2.1988 1.1201
H 10 1.1202 2.2972 1.6116 2.1989 0.6201 2.0014
H 11 1.6116 1.5351 1.1202 2.0014 0.6200 2.1989
H 12 1.6116 2.8881 2.0014 1.1202 2.1989 0.6200
H 13 1.1202 3.1853 2.1989 1.6116 2.0014 0.6201
H 14 2.8490 0.6200 1.4158 2.3266 1.9171 3.0316
H 15 3.0316 0.6200 1.4158 1.9172 2.3266 2.8490
H 7 H 8 H 9 H 10 H 11 H 12
------------------------------------------------------------------
H 7 0.0000
H 8 1.7042 0.0000
H 9 2.2303 0.8297 0.0000
H 10 1.3910 2.6163 2.7508 0.0000
H 11 0.6569 2.2380 2.6162 0.8297 0.0000
H 12 2.5596 1.6169 0.8704 2.6162 2.7508 0.0000
H 13 2.6295 2.2129 1.6169 2.2380 2.6162 0.8297
H 14 1.0286 2.1434 2.8774 2.3077 1.4801 3.4011
H 15 1.4982 1.4801 2.3076 2.8774 2.1434 3.0317
H 13 H 14 H 15
---------------------------------
H 13 0.0000
H 14 3.5992 0.0000
H 15 3.4669 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.3781798865
N 2 -0.3252916572
C 3 0.0305659683
C 4 -0.0120668129
C 5 0.0628690508
C 6 0.0492064005
H 7 0.0481458455
H 8 0.0303045183
H 9 0.0303045183
H 10 0.0575148093
H 11 0.0575148093
H 12 0.0560159133
H 13 0.0560159133
H 14 0.1185403049
H 15 0.1185403049
BOND ANGLES
6 1 5 C3 O3 C3 107.997
1 5 10 O3 C3 HC 83.996
1 5 11 O3 C3 HC 167.992
5 1 6 C3 O3 C3 107.997
1 6 12 O3 C3 HC 167.992
1 6 13 O3 C3 HC 83.996
14 2 3 HC N3 C3 120.002
2 3 4 N3 C3 C3 126.001
2 3 5 N3 C3 C3 125.999
2 3 7 N3 C3 HC 62.999
15 2 3 HC N3 C3 119.997
2 3 4 N3 C3 C3 126.001
2 3 5 N3 C3 C3 125.999
2 3 7 N3 C3 HC 62.999
3 2 14 C3 N3 HC 120.002
15 2 14 HC N3 HC 120.001
3 2 15 C3 N3 HC 119.997
14 2 15 HC N3 HC 120.001
5 3 4 C3 C3 C3 108.000
3 4 6 C3 C3 C3 108.000
3 4 8 C3 C3 HC 84.001
3 4 9 C3 C3 HC 167.999
7 3 4 HC C3 C3 171.000
3 4 6 C3 C3 C3 108.000
3 4 8 C3 C3 HC 84.001
3 4 9 C3 C3 HC 167.999
4 3 5 C3 C3 C3 108.000
3 5 10 C3 C3 HC 168.003
3 5 11 C3 C3 HC 84.007
7 3 5 HC C3 C3 62.999
3 5 10 C3 C3 HC 168.003
3 5 11 C3 C3 HC 84.007
4 3 7 C3 C3 HC 171.000
5 3 7 C3 C3 HC 62.999
8 4 6 HC C3 C3 167.999
4 6 12 C3 C3 HC 84.007
4 6 13 C3 C3 HC 168.003
9 4 6 HC C3 C3 84.000
4 6 12 C3 C3 HC 84.007
4 6 13 C3 C3 HC 168.003
6 4 8 C3 C3 HC 167.999
9 4 8 HC C3 HC 83.999
6 4 9 C3 C3 HC 84.000
8 4 9 HC C3 HC 83.999
11 5 10 HC C3 HC 83.996
10 5 11 HC C3 HC 83.996
13 6 12 HC C3 HC 83.996
12 6 13 HC C3 HC 83.996
TORSION ANGLES
6 1 5 3 0.026
6 1 5 10 179.974
6 1 5 11 179.974
5 1 6 4 0.026
5 1 6 12 179.974
5 1 6 13 179.974
14 2 3 4 179.974
14 2 3 5 0.026
14 2 3 7 0.026
15 2 3 4 0.026
15 2 3 5 179.974
15 2 3 7 179.974
2 3 4 6 179.974
2 3 4 8 0.026
2 3 4 9 0.026
5 3 4 6 0.026
5 3 4 8 179.974
5 3 4 9 179.974
7 3 4 6 0.026
7 3 4 8 179.974
7 3 4 9 179.974
2 3 5 1 179.974
2 3 5 10 0.026
2 3 5 11 0.026
4 3 5 1 0.026
4 3 5 10 179.974
4 3 5 11 179.974
7 3 5 1 179.974
7 3 5 10 0.026
7 3 5 11 0.026
3 4 6 1 0.026
3 4 6 12 179.974
3 4 6 13 179.974
8 4 6 1 179.974
8 4 6 12 0.026
8 4 6 13 0.026
9 4 6 1 179.974
9 4 6 12 0.026
9 4 6 13 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
|