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(R)-2-Aminocyclohenanol |
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ID: API-42874 CAS:931-16-8 Supplier:APIchem SMILES:O[C@H]1C(N)CCCC1 ChemMol.com FORMULA: C6H13NO
MASS: 115.1735
EXACT MASS: 115.0997140
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 2.0000 0.0000
C 3 1.7321 1.0000 0.0000
C 4 1.0001 1.7320 1.0000 0.0000
C 5 2.6458 1.7320 1.0000 1.7320 0.0000
C 6 1.7321 2.6457 1.7320 1.0000 2.0000 0.0000
C 7 3.0000 2.6457 1.7320 2.0000 1.0000 1.7320
C 8 2.6458 3.0000 2.0000 1.7320 1.7320 1.0000
H 9 2.2901 0.8743 0.6200 1.6199 0.8743 2.2900
H 10 0.8744 1.2346 0.8743 0.6200 1.8396 1.6200
H 11 3.2657 2.1829 1.5968 2.3451 0.6200 2.5068
H 12 2.8114 1.4156 1.0813 2.0295 0.6200 2.5068
H 13 1.4155 2.8113 2.0295 1.0812 2.5068 0.6200
H 14 2.1829 3.2657 2.3451 1.5967 2.5068 0.6200
H 15 3.4978 3.2657 2.3451 2.5068 1.5967 2.0295
H 16 3.4977 2.8113 2.0295 2.5068 1.0812 2.3451
H 17 2.8114 3.4978 2.5069 2.0296 2.3451 1.0813
H 18 3.2657 3.4978 2.5069 2.3451 2.0296 1.5967
H 19 2.6200 0.6200 1.4158 2.2900 1.8397 3.1407
H 20 1.7732 0.6201 1.4158 1.8397 2.2901 2.8292
H 21 0.6200 2.6200 2.2901 1.4158 3.1408 1.8397
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
H 9 1.8397 2.3716 0.0000
H 10 2.3715 2.2901 1.4157 0.0000
H 11 1.0812 2.0295 1.3135 2.4530 0.0000
H 12 1.5967 2.3451 0.5870 1.9445 0.7971 0.0000
H 13 2.3451 1.5968 2.6367 1.6309 3.0556 2.9499
H 14 2.0295 1.0813 2.8867 2.2128 2.9499 3.0557
H 15 0.6200 1.0813 2.4530 2.9379 1.5278 2.1652
H 16 0.6200 1.5968 1.9444 2.7883 0.7846 1.5278
H 17 1.5967 0.6200 2.9379 2.6368 2.6463 2.9532
H 18 1.0813 0.6200 2.7884 2.8867 2.1562 2.6464
H 19 2.8292 3.3533 1.0000 1.8396 2.1356 1.3414
H 20 3.1408 3.3533 1.4674 1.2346 2.7807 2.0286
H 21 3.3533 2.8292 2.8736 1.4674 3.7574 3.3700
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 2.6463 2.1562 0.0000
H 16 2.9532 2.6463 0.7971 0.0000
H 17 1.5279 0.7848 1.5278 2.1652 0.0000
H 18 2.1652 1.5278 0.7848 1.5279 0.7970 0.0000
H 19 3.3700 3.7574 3.4355 2.8610 3.8989 3.7875
H 20 2.8610 3.4355 3.7574 3.3700 3.7875 3.8989
H 21 1.3414 2.1355 3.7875 3.8988 2.8611 3.4355
H 19 H 20 H 21
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H 19 0.0000
H 20 1.0739 0.0000
H 21 3.2400 2.3715 0.0000
ATOMIC CHARGES
O 1 -0.3902559996
N 2 -0.3251343237
C 3 0.0310978829
C 4 0.0703252230
C 5 -0.0353527646
C 6 -0.0253943671
C 7 -0.0514918699
C 8 -0.0506228873
H 9 0.0483516685
H 10 0.0608585249
H 11 0.0280985577
H 12 0.0280985577
H 13 0.0290533847
H 14 0.0290533847
H 15 0.0265787131
H 16 0.0265787131
H 17 0.0266090711
H 18 0.0266090711
H 19 0.1185477418
H 20 0.1185477418
H 21 0.2098439759
BOND ANGLES
6 4 1 C3 C3 O3 119.998
4 1 21 C3 O3 HO 120.000
10 4 1 HC C3 O3 60.002
4 1 21 C3 O3 HO 120.000
19 2 3 HC N3 C3 120.002
2 3 4 N3 C3 C3 120.001
2 3 5 N3 C3 C3 120.001
2 3 9 N3 C3 HC 59.998
20 2 3 HC N3 C3 119.997
2 3 4 N3 C3 C3 120.001
2 3 5 N3 C3 C3 120.001
2 3 9 N3 C3 HC 59.998
3 2 19 C3 N3 HC 120.002
20 2 19 HC N3 HC 120.001
3 2 20 C3 N3 HC 119.997
19 2 20 HC N3 HC 120.001
5 3 4 C3 C3 C3 119.999
3 4 1 C3 C3 O3 120.001
3 4 6 C3 C3 C3 120.001
3 4 10 C3 C3 HC 59.999
9 3 4 HC C3 C3 179.974
3 4 1 C3 C3 O3 120.001
3 4 6 C3 C3 C3 120.001
3 4 10 C3 C3 HC 59.999
4 3 5 C3 C3 C3 119.999
3 5 7 C3 C3 C3 120.001
3 5 11 C3 C3 HC 160.002
3 5 12 C3 C3 HC 80.004
9 3 5 HC C3 C3 60.002
3 5 7 C3 C3 C3 120.001
3 5 11 C3 C3 HC 160.002
3 5 12 C3 C3 HC 80.004
4 3 9 C3 C3 HC 179.974
5 3 9 C3 C3 HC 60.002
1 4 6 O3 C3 C3 119.998
4 6 8 C3 C3 C3 120.001
4 6 13 C3 C3 HC 79.997
4 6 14 C3 C3 HC 159.996
10 4 6 HC C3 C3 179.974
4 6 8 C3 C3 C3 120.001
4 6 13 C3 C3 HC 79.997
4 6 14 C3 C3 HC 159.996
1 4 10 O3 C3 HC 60.002
6 4 10 C3 C3 HC 179.974
11 5 7 HC C3 C3 79.997
5 7 8 C3 C3 C3 120.001
5 7 15 C3 C3 HC 159.996
5 7 16 C3 C3 HC 79.997
12 5 7 HC C3 C3 159.996
5 7 8 C3 C3 C3 120.001
5 7 15 C3 C3 HC 159.996
5 7 16 C3 C3 HC 79.997
7 5 11 C3 C3 HC 79.997
12 5 11 HC C3 HC 79.999
7 5 12 C3 C3 HC 159.996
11 5 12 HC C3 HC 79.999
13 6 8 HC C3 C3 160.002
6 8 17 C3 C3 HC 80.006
6 8 18 C3 C3 HC 159.996
14 6 8 HC C3 C3 80.004
6 8 17 C3 C3 HC 80.006
6 8 18 C3 C3 HC 159.996
8 6 13 C3 C3 HC 160.002
14 6 13 HC C3 HC 79.999
8 6 14 C3 C3 HC 80.004
13 6 14 HC C3 HC 79.999
15 7 8 HC C3 C3 80.004
7 8 17 C3 C3 HC 159.996
7 8 18 C3 C3 HC 80.006
16 7 8 HC C3 C3 160.002
7 8 17 C3 C3 HC 159.996
7 8 18 C3 C3 HC 80.006
8 7 15 C3 C3 HC 80.004
16 7 15 HC C3 HC 79.999
8 7 16 C3 C3 HC 160.002
15 7 16 HC C3 HC 79.999
18 8 17 HC C3 HC 79.990
17 8 18 HC C3 HC 79.990
TORSION ANGLES
3 4 1 21 179.974
6 4 1 21 0.026
10 4 1 21 179.974
19 2 3 4 179.974
19 2 3 5 0.026
19 2 3 9 0.026
20 2 3 4 0.026
20 2 3 5 179.974
20 2 3 9 179.974
2 3 4 1 0.026
2 3 4 6 179.974
2 3 4 10 0.026
5 3 4 1 179.974
5 3 4 6 0.026
5 3 4 10 179.974
9 3 4 1 0.026
9 3 4 6 179.974
9 3 4 10 0.026
2 3 5 7 179.974
2 3 5 11 0.026
2 3 5 12 0.026
4 3 5 7 0.026
4 3 5 11 179.974
4 3 5 12 179.974
9 3 5 7 179.974
9 3 5 11 0.026
9 3 5 12 0.026
1 4 6 8 179.974
1 4 6 13 0.026
1 4 6 14 0.026
3 4 6 8 0.026
3 4 6 13 179.974
3 4 6 14 179.974
10 4 6 8 180.000
10 4 6 13 180.000
10 4 6 14 180.000
3 5 7 8 0.026
3 5 7 15 179.974
3 5 7 16 179.974
11 5 7 8 179.974
11 5 7 15 0.026
11 5 7 16 0.026
12 5 7 8 179.974
12 5 7 15 0.026
12 5 7 16 0.026
4 6 8 7 0.026
4 6 8 17 179.974
4 6 8 18 179.974
13 6 8 7 179.974
13 6 8 17 0.026
13 6 8 18 0.026
14 6 8 7 179.974
14 6 8 17 0.026
14 6 8 18 0.026
5 7 8 6 0.026
5 7 8 17 179.974
5 7 8 18 179.974
15 7 8 6 179.974
15 7 8 17 0.026
15 7 8 18 0.026
16 7 8 6 179.974
16 7 8 17 0.026
16 7 8 18 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 4 is chiral: clockwise
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