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Hexahydroindolizin-8-one |
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ID: API-45681 CAS:2407-98-9 Supplier:APIchem SMILES:O=C1C2N(CCC2)CCC1 ChemMol.com FORMULA: C8H13NO
MASS: 139.1949
EXACT MASS: 139.0997140
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 2.6457 0.0000
C 3 1.7320 1.0000 0.0000
C 4 2.1710 1.6117 0.9941 0.0000
C 5 3.3393 0.9941 1.6117 1.6094 0.0000
C 6 3.1210 1.6095 1.6095 0.9940 0.9940 0.0000
C 7 3.0000 1.0000 1.7320 2.5576 1.8228 2.5962
C 8 2.6457 1.7320 2.0000 2.9792 2.6956 3.3000
C 9 1.0000 1.7320 1.0000 1.8228 2.5576 2.5962
C 10 1.7320 2.0000 1.7320 2.6956 2.9792 3.3000
H 11 1.2840 1.6178 0.6200 0.9342 2.1134 1.8413
H 12 1.6829 1.9965 1.1149 0.6200 2.1907 1.6056
H 13 2.5111 2.1923 1.6056 0.6200 1.9925 1.1150
H 14 3.9010 1.6056 2.1923 1.9925 0.6200 1.1150
H 15 3.7155 1.1149 1.9965 2.1907 0.6200 1.6056
H 16 3.2671 2.1908 1.9925 1.1148 1.6055 0.6199
H 17 3.7405 1.9925 2.1908 1.6055 1.1148 0.6199
H 18 3.4978 1.0812 2.0296 2.6825 1.5646 2.4829
H 19 3.4978 1.5967 2.3451 3.1756 2.3102 3.1598
H 20 3.2657 2.0294 2.5067 3.4519 2.9036 3.6387
H 21 2.8113 2.3451 2.5068 3.5000 3.3147 3.8923
H 22 2.1829 2.5068 2.3451 3.3147 3.5000 3.8923
H 23 1.4155 2.5067 2.0294 2.9036 3.4519 3.6387
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 2.0000 1.7320 0.0000
C 10 1.7320 1.0000 1.0000 0.0000
H 11 2.3125 2.4176 0.9390 1.9005 0.0000
H 12 2.8393 3.0650 1.6048 2.5790 0.6792 0.0000
H 13 3.1606 3.5979 2.3524 3.2737 1.4179 0.8294
H 14 2.3524 3.2737 3.1606 3.5979 2.6430 2.6076
H 15 1.6048 2.5790 2.8393 3.0650 2.5665 2.7432
H 16 3.1878 3.8334 2.9160 3.7237 2.0489 1.6106
H 17 2.9160 3.7237 3.1878 3.8334 2.4597 2.2066
H 18 0.6201 1.5968 2.5069 2.3452 2.6458 3.0749
H 19 0.6200 1.0813 2.5069 2.0296 2.9130 3.4559
H 20 1.0812 0.6200 2.3451 1.5967 2.9791 3.6040
H 21 1.5968 0.6200 2.0295 1.0812 2.8419 3.5128
H 22 2.0295 1.0812 1.5968 0.6200 2.5148 3.1917
H 23 2.3451 1.5967 1.0812 0.6200 2.0100 2.6550
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.2280 0.0000
H 15 2.6076 0.8294 0.0000
H 16 0.8638 1.6106 2.2066 0.0000
H 17 1.6106 0.8638 1.6106 0.8294 0.0000
H 18 3.2418 1.9841 1.1672 3.1005 2.6770 0.0000
H 19 3.7756 2.7717 1.9624 3.7639 3.4235 0.7971
H 20 4.0711 3.4277 2.6550 4.2100 3.9910 1.5278
H 21 4.1120 3.8937 3.1917 4.4078 4.3334 2.1653
H 22 3.8937 4.1120 3.5128 4.3334 4.4078 2.6464
H 23 3.4277 4.0711 3.6040 3.9910 4.2100 2.9532
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 0.7847 0.0000
H 21 1.5279 0.7971 0.0000
H 22 2.1562 1.5278 0.7846 0.0000
H 23 2.6463 2.1652 1.5278 0.7971 0.0000
ATOMIC CHARGES
O 1 -0.2957407095
N 2 -0.2928341505
C 3 0.0689970301
C 4 -0.0293023606
C 5 -0.0003808044
C 6 -0.0383680796
C 7 -0.0000556767
C 8 -0.0334522426
C 9 0.1503582921
C 10 0.0085575053
H 11 0.0541133282
H 12 0.0284854225
H 13 0.0284854225
H 14 0.0426692355
H 15 0.0426692355
H 16 0.0278156953
H 17 0.0278156953
H 18 0.0426791510
H 19 0.0426791510
H 20 0.0281570763
H 21 0.0281570763
H 22 0.0342473535
H 23 0.0342473535
BOND ANGLES
5 2 3 C3 N3 C3 107.848
2 3 4 N3 C3 C3 107.848
2 3 9 N3 C3 C2 120.001
2 3 11 N3 C3 HC 173.917
7 2 3 C3 N3 C3 120.001
2 3 4 N3 C3 C3 107.848
2 3 9 N3 C3 C2 120.001
2 3 11 N3 C3 HC 173.917
3 2 5 C3 N3 C3 107.848
2 5 6 N3 C3 C3 108.103
2 5 14 N3 C3 HC 167.921
2 5 15 N3 C3 HC 83.958
7 2 5 C3 N3 C3 132.151
2 5 6 N3 C3 C3 108.103
2 5 14 N3 C3 HC 167.921
2 5 15 N3 C3 HC 83.958
3 2 7 C3 N3 C3 120.001
2 7 8 N3 C3 C3 119.999
2 7 18 N3 C3 HC 79.999
2 7 19 N3 C3 HC 159.996
5 2 7 C3 N3 C3 132.151
2 7 8 N3 C3 C3 119.999
2 7 18 N3 C3 HC 79.999
2 7 19 N3 C3 HC 159.996
9 3 4 C2 C3 C3 132.151
3 4 6 C3 C3 C3 108.103
3 4 12 C3 C3 HC 83.958
3 4 13 C3 C3 HC 167.921
11 3 4 HC C3 C3 66.069
3 4 6 C3 C3 C3 108.103
3 4 12 C3 C3 HC 83.958
3 4 13 C3 C3 HC 167.921
4 3 9 C3 C3 C2 132.151
3 9 10 C3 C2 C3 119.999
11 3 9 HC C3 C2 66.082
3 9 10 C3 C2 C3 119.999
4 3 11 C3 C3 HC 66.069
9 3 11 C2 C3 HC 66.082
12 4 6 HC C3 C3 167.939
4 6 16 C3 C3 HC 83.965
4 6 17 C3 C3 HC 167.937
13 4 6 HC C3 C3 83.976
4 6 16 C3 C3 HC 83.965
4 6 17 C3 C3 HC 167.937
6 4 12 C3 C3 HC 167.939
13 4 12 HC C3 HC 83.963
6 4 13 C3 C3 HC 83.976
12 4 13 HC C3 HC 83.963
14 5 6 HC C3 C3 83.976
5 6 16 C3 C3 HC 167.937
5 6 17 C3 C3 HC 83.965
15 5 6 HC C3 C3 167.939
5 6 16 C3 C3 HC 167.937
5 6 17 C3 C3 HC 83.965
6 5 14 C3 C3 HC 83.976
15 5 14 HC C3 HC 83.963
6 5 15 C3 C3 HC 167.939
14 5 15 HC C3 HC 83.963
17 6 16 HC C3 HC 83.972
16 6 17 HC C3 HC 83.972
18 7 8 HC C3 C3 160.003
7 8 10 C3 C3 C3 120.001
7 8 20 C3 C3 HC 79.995
7 8 21 C3 C3 HC 160.002
19 7 8 HC C3 C3 80.006
7 8 10 C3 C3 C3 120.001
7 8 20 C3 C3 HC 79.995
7 8 21 C3 C3 HC 160.002
8 7 18 C3 C3 HC 160.003
19 7 18 HC C3 HC 79.997
8 7 19 C3 C3 HC 80.006
18 7 19 HC C3 HC 79.997
20 8 10 HC C3 C3 160.004
8 10 22 C3 C3 HC 79.997
8 10 23 C3 C3 HC 160.004
21 8 10 HC C3 C3 79.997
8 10 22 C3 C3 HC 79.997
8 10 23 C3 C3 HC 160.004
10 8 20 C3 C3 HC 160.004
21 8 20 HC C3 HC 80.007
10 8 21 C3 C3 HC 79.997
20 8 21 HC C3 HC 80.007
23 10 22 HC C3 HC 80.007
22 10 23 HC C3 HC 80.007
TORSION ANGLES
5 2 3 4 0.026
5 2 3 9 179.974
5 2 3 11 0.026
7 2 3 4 179.974
7 2 3 9 0.026
7 2 3 11 179.974
3 2 5 6 0.026
3 2 5 14 179.974
3 2 5 15 179.974
7 2 5 6 179.974
7 2 5 14 0.026
7 2 5 15 0.026
3 2 7 8 0.026
3 2 7 18 179.974
3 2 7 19 179.974
5 2 7 8 179.974
5 2 7 18 0.026
5 2 7 19 0.026
2 3 4 6 0.026
2 3 4 12 179.974
2 3 4 13 179.974
9 3 4 6 179.974
9 3 4 12 0.026
9 3 4 13 0.026
11 3 4 6 179.974
11 3 4 12 0.026
11 3 4 13 0.026
2 3 9 1 179.974
2 3 9 10 0.026
4 3 9 1 0.026
4 3 9 10 179.974
11 3 9 1 0.026
11 3 9 10 179.974
3 4 6 5 0.026
3 4 6 16 179.974
3 4 6 17 179.974
12 4 6 5 179.974
12 4 6 16 0.026
12 4 6 17 0.026
13 4 6 5 179.974
13 4 6 16 0.026
13 4 6 17 0.026
2 5 6 4 0.026
2 5 6 16 179.974
2 5 6 17 179.974
14 5 6 4 179.974
14 5 6 16 0.026
14 5 6 17 0.026
15 5 6 4 179.974
15 5 6 16 0.026
15 5 6 17 0.026
2 7 8 10 0.026
2 7 8 20 179.974
2 7 8 21 179.974
18 7 8 10 179.974
18 7 8 20 0.026
18 7 8 21 0.026
19 7 8 10 179.974
19 7 8 20 0.026
19 7 8 21 0.026
7 8 10 9 0.026
7 8 10 22 179.974
7 8 10 23 179.974
20 8 10 9 179.974
20 8 10 22 0.026
20 8 10 23 0.026
21 8 10 9 179.974
21 8 10 22 0.026
21 8 10 23 0.026
1 9 10 8 179.974
1 9 10 22 0.026
1 9 10 23 0.026
3 9 10 8 0.026
3 9 10 22 179.974
3 9 10 23 179.974
CHIRAL ATOMS
N 2 is chiral: counterclockwise
C 3 is chiral: counterclockwise
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