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4-N-Boc-aminocyclohexanone |
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ID: API-25553 CAS:179321-49-4 Supplier:APIchem SMILES:O(C(C)(C)C)C(=O)NC1CCC(=O)CC1 ChemMol.com FORMULA: C11H19NO3
MASS: 213.2735
EXACT MASS: 213.1364935
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 5.5678 0.0000
O 3 1.7321 4.3589 0.0000
N 4 1.7320 4.0000 1.7321 0.0000
C 5 2.6457 3.0000 2.0000 1.0000 0.0000
C 6 3.4641 2.6457 3.0000 1.7320 1.0000 0.0000
C 7 3.0000 2.6457 1.7321 1.7320 1.0000 1.7320
C 8 4.3589 1.7320 3.6056 2.6457 1.7320 1.0000
C 9 4.0000 1.7320 2.6458 2.6457 1.7320 2.0000
C 10 4.5826 1.0000 3.4641 3.0000 2.0000 1.7320
C 11 1.0001 6.2450 2.0000 2.6458 3.4641 4.3589
C 12 1.0000 4.5826 1.0001 1.0000 1.7320 2.6457
C 13 2.0000 7.0000 2.6457 3.6056 4.3589 5.2915
C 14 1.4142 6.9757 2.9093 3.1196 4.0576 4.8440
C 15 1.4143 5.5982 1.2393 2.5036 3.0881 4.0665
H 16 2.2146 3.3533 1.3800 0.8743 0.6201 1.6200
H 17 3.1021 3.2657 2.9561 1.4155 1.0812 0.6200
H 18 3.8917 2.8113 3.5889 2.1829 1.5968 0.6200
H 19 3.1671 2.8113 1.6279 2.1829 1.5968 2.3451
H 20 2.4267 3.2657 1.1266 1.4156 1.0813 2.0295
H 21 4.5430 2.1828 4.0024 2.8114 2.0296 1.0813
H 22 4.9779 1.4155 4.1712 3.2657 2.3451 1.5967
H 23 4.5875 1.4156 3.1512 3.2657 2.3451 2.5068
H 24 3.9400 2.1828 2.4060 2.8114 2.0296 2.5068
H 25 1.8396 4.3433 2.2901 0.6200 1.4158 1.8397
H 26 1.0698 5.1132 0.8248 1.8848 2.4900 3.4584
H 27 1.9039 5.2531 1.0062 2.6113 3.0021 4.0016
H 28 1.9038 6.1077 1.7777 3.1229 3.6933 4.6776
H 29 1.9038 7.3908 3.1762 3.6354 4.5352 5.3673
H 30 1.9038 7.4602 3.4981 3.5257 4.4985 5.2189
H 31 1.0697 6.5927 2.7584 2.6488 3.6233 4.3461
H 32 2.0939 6.6343 2.2883 3.5086 4.1517 5.1221
H 33 2.6200 7.4970 3.1407 4.2100 4.9340 5.8808
H 34 2.0939 7.3996 3.0874 3.8024 4.6403 5.5256
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 1.7320 1.0000 1.0000 0.0000
C 11 3.6056 5.1962 4.5826 5.2915 0.0000
C 12 2.0000 3.4641 3.0000 3.6055 1.7321 0.0000
C 13 4.3589 6.0828 5.2915 6.0828 1.0000 2.6458
C 14 4.3813 5.7616 5.3785 5.9940 1.0000 2.3942
C 15 2.9672 4.7754 3.8823 4.6981 1.0000 1.5060
H 16 0.8743 2.2901 1.8397 2.3716 2.9435 1.2346
H 17 2.0294 1.5967 2.5067 2.3451 4.0507 2.4059
H 18 2.3451 1.0812 2.5068 2.0295 4.8282 3.1512
H 19 0.6200 2.5068 1.0812 2.0295 3.6167 2.1944
H 20 0.6200 2.5068 1.5967 2.3451 2.9898 1.4332
H 21 2.5068 0.6200 2.3451 1.5967 5.4396 3.7221
H 22 2.5067 0.6200 2.0294 1.0812 5.8077 4.0760
H 23 1.5967 2.0295 0.6200 1.0813 5.1245 3.5889
H 24 1.0813 2.3451 0.6200 1.5967 4.3998 2.9561
H 25 2.2900 2.8292 3.1407 3.3533 2.8292 1.4157
H 26 2.4675 4.1962 3.4258 4.1829 1.1766 0.8902
H 27 2.6845 4.6051 3.5215 4.4046 1.6200 1.6789
H 28 3.5055 5.3636 4.3791 5.2361 1.1766 2.1243
H 29 4.7624 6.2578 5.7474 6.4244 1.1766 2.8242
H 30 4.9033 6.1679 5.9033 6.4691 1.6200 2.9035
H 31 4.0596 5.2915 5.0589 5.5993 1.1766 2.0631
H 32 4.0203 5.8448 4.9080 5.7523 1.1766 2.5121
H 33 4.8708 6.6486 5.7745 6.6018 1.6199 3.2380
H 34 4.7546 6.3723 5.7166 6.4560 1.1766 2.9083
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.4142 0.0000
C 15 1.4142 2.0000 0.0000
H 16 3.7979 3.6233 2.4900 0.0000
H 17 5.0192 4.4329 3.8942 1.6309 0.0000
H 18 5.7859 5.2298 4.6121 2.2129 0.7971 0.0000
H 19 4.2580 4.4804 2.8439 1.3134 2.6462 2.9532
H 20 3.7402 3.7865 2.3537 0.5869 2.1561 2.6463
H 21 6.3670 5.9151 5.1176 2.6368 1.5279 0.7847
H 22 6.6842 6.3814 5.3606 2.8867 2.1652 1.5278
H 23 5.7858 5.9506 4.3717 2.4530 3.0556 2.9499
H 24 5.0193 5.2641 3.6064 1.9445 2.9498 3.0557
H 25 3.8242 3.1085 2.8890 1.4674 1.3414 2.1356
H 26 1.9038 2.0938 0.6201 1.9061 3.2745 3.9966
H 27 1.9038 2.6200 0.6201 2.3826 3.9241 4.5837
H 28 1.0697 2.0938 0.6200 3.0880 4.5139 5.2286
H 29 1.0698 0.6200 2.0939 4.0576 4.9861 5.7808
H 30 1.9038 0.6201 2.6200 4.1111 4.7609 5.5553
H 31 1.9038 0.6201 2.0939 3.2498 3.8998 4.6960
H 32 0.6201 1.9038 1.0697 3.5582 4.9179 5.6547
H 33 0.6200 1.9037 1.9037 4.3589 5.6252 6.3862
H 34 0.6200 1.0697 1.9037 4.1178 5.1930 5.9787
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7971 0.0000
H 21 3.0557 2.9499 0.0000
H 22 2.9498 3.0556 0.7970 0.0000
H 23 1.5278 2.1652 2.6463 2.1561 0.0000
H 24 0.7847 1.5279 2.9532 2.6462 0.7970 0.0000
H 25 2.7806 2.0285 2.8611 3.4355 3.7574 3.3700
H 26 2.4415 1.8475 4.5172 4.7908 3.9550 3.2238
H 27 2.4487 2.1063 5.0086 5.1618 3.9601 3.1736
H 28 3.3141 2.9044 5.7222 5.9405 4.8321 4.0482
H 29 4.7926 4.1513 6.4452 6.8757 6.2966 5.5761
H 30 5.0413 4.3232 6.2722 6.7870 6.4875 5.8219
H 31 4.2364 3.4945 5.4040 5.9108 5.6516 5.0097
H 32 3.8470 3.4126 6.1802 6.4302 5.3672 4.5846
H 33 4.7187 4.2573 6.9521 7.2438 6.2413 5.4603
H 34 4.7150 4.1353 6.6068 6.9842 6.2380 5.4896
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 2.2904 0.0000
H 27 3.0923 0.8769 0.0000
H 28 3.4950 1.2400 0.8769 0.0000
H 29 3.6785 2.3532 2.6924 2.0000 0.0000
H 30 3.4198 2.6924 3.2401 2.6923 0.8768 0.0000
H 31 2.5617 2.0000 2.6924 2.3532 1.2400 0.8769
H 32 3.8211 1.6639 1.4142 0.5373 1.6640 2.4531
H 33 4.4422 2.4531 2.2910 1.4142 1.4142 2.2910
H 34 3.9264 2.2910 2.4531 1.6639 0.5374 1.4142
H 31 H 32 H 33 H 34
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H 31 0.0000
H 32 2.2911 0.0000
H 33 2.4531 0.8769 0.0000
H 34 1.6640 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4446662980
O 2 -0.2974089526
O 3 -0.2264590996
N 4 -0.2782423253
C 5 0.0270078791
C 6 -0.0277136178
C 7 -0.0277136178
C 8 0.0074933438
C 9 0.0074933438
C 10 0.1334910051
C 11 0.1067837270
C 12 0.4009864027
C 13 -0.0253133907
C 14 -0.0253133907
C 15 -0.0253133907
H 16 0.0499347686
H 17 0.0287057945
H 18 0.0287057945
H 19 0.0287057945
H 20 0.0287057945
H 21 0.0342108826
H 22 0.0342108826
H 23 0.0342108826
H 24 0.0342108826
H 25 0.1522823184
H 26 0.0267782874
H 27 0.0267782874
H 28 0.0267782874
H 29 0.0267782874
H 30 0.0267782874
H 31 0.0267782874
H 32 0.0267782874
H 33 0.0267782874
H 34 0.0267782874
BOND ANGLES
12 1 11 C2 O3 C3 119.998
1 11 13 O3 C3 C3 179.974
1 11 14 O3 C3 C3 89.997
1 11 15 O3 C3 C3 90.003
11 1 12 C3 O3 C2 119.998
12 4 5 C2 Nam C3 120.001
4 5 6 Nam C3 C3 120.001
4 5 7 Nam C3 C3 120.001
4 5 16 Nam C3 HC 60.003
25 4 5 HC Nam C3 120.002
4 5 6 Nam C3 C3 120.001
4 5 7 Nam C3 C3 120.001
4 5 16 Nam C3 HC 60.003
5 4 12 C3 Nam C2 120.001
25 4 12 HC Nam C2 119.998
5 4 25 C3 Nam HC 120.002
12 4 25 C2 Nam HC 119.998
7 5 6 C3 C3 C3 119.999
5 6 8 C3 C3 C3 120.001
5 6 17 C3 C3 HC 79.995
5 6 18 C3 C3 HC 160.002
16 5 6 HC C3 C3 179.974
5 6 8 C3 C3 C3 120.001
5 6 17 C3 C3 HC 79.995
5 6 18 C3 C3 HC 160.002
6 5 7 C3 C3 C3 119.999
5 7 9 C3 C3 C3 120.001
5 7 19 C3 C3 HC 160.002
5 7 20 C3 C3 HC 80.004
16 5 7 HC C3 C3 59.998
5 7 9 C3 C3 C3 120.001
5 7 19 C3 C3 HC 160.002
5 7 20 C3 C3 HC 80.004
6 5 16 C3 C3 HC 179.974
7 5 16 C3 C3 HC 59.998
17 6 8 HC C3 C3 160.004
6 8 10 C3 C3 C2 120.001
6 8 21 C3 C3 HC 80.006
6 8 22 C3 C3 HC 160.004
18 6 8 HC C3 C3 79.997
6 8 10 C3 C3 C2 120.001
6 8 21 C3 C3 HC 80.006
6 8 22 C3 C3 HC 160.004
8 6 17 C3 C3 HC 160.004
18 6 17 HC C3 HC 80.007
8 6 18 C3 C3 HC 79.997
17 6 18 HC C3 HC 80.007
19 7 9 HC C3 C3 79.997
7 9 10 C3 C3 C2 120.001
7 9 23 C3 C3 HC 159.996
7 9 24 C3 C3 HC 80.006
20 7 9 HC C3 C3 159.996
7 9 10 C3 C3 C2 120.001
7 9 23 C3 C3 HC 159.996
7 9 24 C3 C3 HC 80.006
9 7 19 C3 C3 HC 79.997
20 7 19 HC C3 HC 79.999
9 7 20 C3 C3 HC 159.996
19 7 20 HC C3 HC 79.999
21 8 10 HC C3 C2 159.993
22 8 10 HC C3 C2 79.995
10 8 21 C2 C3 HC 159.993
22 8 21 HC C3 HC 79.998
10 8 22 C2 C3 HC 79.995
21 8 22 HC C3 HC 79.998
23 9 10 HC C3 C2 80.004
24 9 10 HC C3 C2 159.993
10 9 23 C2 C3 HC 80.004
24 9 23 HC C3 HC 79.990
10 9 24 C2 C3 HC 159.993
23 9 24 HC C3 HC 79.990
14 11 13 C3 C3 C3 90.000
11 13 32 C3 C3 HC 89.996
11 13 33 C3 C3 HC 179.974
11 13 34 C3 C3 HC 89.999
15 11 13 C3 C3 C3 90.000
11 13 32 C3 C3 HC 89.996
11 13 33 C3 C3 HC 179.974
11 13 34 C3 C3 HC 89.999
13 11 14 C3 C3 C3 90.000
11 14 29 C3 C3 HC 90.001
11 14 30 C3 C3 HC 179.974
11 14 31 C3 C3 HC 90.004
15 11 14 C3 C3 C3 179.974
11 14 29 C3 C3 HC 90.001
11 14 30 C3 C3 HC 179.974
11 14 31 C3 C3 HC 90.004
13 11 15 C3 C3 C3 90.000
11 15 26 C3 C3 HC 89.996
11 15 27 C3 C3 HC 179.974
11 15 28 C3 C3 HC 89.999
14 11 15 C3 C3 C3 179.974
11 15 26 C3 C3 HC 89.996
11 15 27 C3 C3 HC 179.974
11 15 28 C3 C3 HC 89.999
33 13 32 HC C3 HC 90.005
34 13 32 HC C3 HC 179.974
32 13 33 HC C3 HC 90.005
34 13 33 HC C3 HC 90.000
32 13 34 HC C3 HC 179.974
33 13 34 HC C3 HC 90.000
30 14 29 HC C3 HC 89.995
31 14 29 HC C3 HC 179.974
29 14 30 HC C3 HC 89.995
31 14 30 HC C3 HC 90.000
29 14 31 HC C3 HC 179.974
30 14 31 HC C3 HC 90.000
27 15 26 HC C3 HC 90.000
28 15 26 HC C3 HC 179.974
26 15 27 HC C3 HC 90.000
28 15 27 HC C3 HC 90.005
26 15 28 HC C3 HC 179.974
27 15 28 HC C3 HC 90.005
TORSION ANGLES
12 1 11 13 179.974
12 1 11 14 179.974
12 1 11 15 0.026
11 1 12 3 0.026
11 1 12 4 179.974
12 4 5 6 179.974
12 4 5 7 0.026
12 4 5 16 0.026
25 4 5 6 0.026
25 4 5 7 179.974
25 4 5 16 179.974
5 4 12 1 179.974
5 4 12 3 0.026
25 4 12 1 0.026
25 4 12 3 179.974
4 5 6 8 179.974
4 5 6 17 0.026
4 5 6 18 0.026
7 5 6 8 0.026
7 5 6 17 179.974
7 5 6 18 179.974
16 5 6 8 0.026
16 5 6 17 179.974
16 5 6 18 179.974
4 5 7 9 179.974
4 5 7 19 0.026
4 5 7 20 0.026
6 5 7 9 0.026
6 5 7 19 179.974
6 5 7 20 179.974
16 5 7 9 179.974
16 5 7 19 0.026
16 5 7 20 0.026
5 6 8 10 0.026
5 6 8 21 179.974
5 6 8 22 179.974
17 6 8 10 179.974
17 6 8 21 0.026
17 6 8 22 0.026
18 6 8 10 179.974
18 6 8 21 0.026
18 6 8 22 0.026
5 7 9 10 0.026
5 7 9 23 179.974
5 7 9 24 179.974
19 7 9 10 179.974
19 7 9 23 0.026
19 7 9 24 0.026
20 7 9 10 179.974
20 7 9 23 0.026
20 7 9 24 0.026
6 8 10 2 179.974
6 8 10 9 0.026
21 8 10 2 0.026
21 8 10 9 179.974
22 8 10 2 0.026
22 8 10 9 179.974
7 9 10 2 179.974
7 9 10 8 0.026
23 9 10 2 0.026
23 9 10 8 179.974
24 9 10 2 0.026
24 9 10 8 179.974
1 11 13 32 179.974
1 11 13 33 0.026
1 11 13 34 0.026
14 11 13 32 179.974
14 11 13 33 0.026
14 11 13 34 0.026
15 11 13 32 0.026
15 11 13 33 179.974
15 11 13 34 179.974
1 11 14 29 179.974
1 11 14 30 179.974
1 11 14 31 0.026
13 11 14 29 0.026
13 11 14 30 0.026
13 11 14 31 179.974
15 11 14 29 179.974
15 11 14 30 179.974
15 11 14 31 0.026
1 11 15 26 0.026
1 11 15 27 0.026
1 11 15 28 179.974
13 11 15 26 179.974
13 11 15 27 179.974
13 11 15 28 0.026
14 11 15 26 0.026
14 11 15 27 0.026
14 11 15 28 179.974
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