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Norcantharidin |
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ID: API-6375 CAS:29745-04-8 Supplier:APIchem SMILES:O1C2C3C(C1CC2)C(=O)OC3=O ChemMol.com FORMULA: C8H8O4
MASS: 168.1467
EXACT MASS: 168.0422587
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
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O 1 0.0000
O 2 4.3319 0.0000
O 3 3.8315 1.7764 0.0000
O 4 4.9694 1.7763 3.5105 0.0000
C 5 2.7229 1.6095 1.7763 2.5818 0.0000
C 6 3.2042 1.6095 2.5818 1.7763 1.0000 0.0000
C 7 1.2280 4.2420 4.2556 4.4231 2.7229 2.7979
C 8 2.0062 3.5651 3.9615 3.4904 2.2361 2.0000
C 9 3.1032 5.6128 6.0400 5.1857 4.3362 4.0089
C 10 3.5587 5.1708 5.8808 4.4753 4.1117 3.5722
C 11 4.1563 0.9941 2.5788 1.0000 1.6117 0.9941
C 12 3.5614 0.9941 1.0000 2.5787 0.9941 1.6117
H 13 2.3855 2.1646 1.4951 3.4034 0.8500 1.8399
H 14 3.6809 2.1346 3.3923 1.4496 1.8445 0.8500
H 15 1.2957 5.0517 4.9070 5.2712 3.4943 3.6423
H 16 1.7906 4.3787 4.5989 4.3291 2.9581 2.8398
H 17 3.7015 6.1398 6.6372 5.5904 4.9165 4.5306
H 18 3.0124 5.9976 6.2683 5.7008 4.6280 4.4140
H 19 3.9018 4.9269 5.8120 4.0529 4.0368 3.3693
H 20 4.0975 5.7432 6.4967 4.9440 4.7255 4.1557
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.9828 2.1009 0.0000
C 10 2.3344 1.9828 1.0000 0.0000
C 11 3.7909 2.9620 4.8927 4.3427 0.0000
C 12 3.7019 3.2222 5.3231 5.0529 1.6094 0.0000
H 13 2.7688 2.5842 4.6091 4.5577 2.4134 1.2405
H 14 3.0041 2.0482 3.7824 3.1615 1.2036 2.4002
H 15 0.8500 1.8136 1.9400 2.6168 4.6361 4.4490
H 16 0.5649 0.8500 1.4866 1.7695 3.8097 3.9520
H 17 2.6010 2.6821 0.6200 1.1534 5.3766 5.8971
H 18 2.0516 2.4344 0.6200 1.6185 5.3379 5.6220
H 19 2.6788 2.1032 1.6185 0.6200 4.0385 4.9260
H 20 2.8874 2.6011 1.1994 0.6200 4.8870 5.6592
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.6715 0.0000
H 15 3.4132 3.8462 0.0000
H 16 3.1419 2.8814 1.0921 0.0000
H 17 5.2177 4.2289 2.4962 2.1056 0.0000
H 18 4.7988 4.2735 1.7428 1.6745 0.8574 0.0000
H 19 4.5818 2.8360 3.0948 2.1311 1.7272 2.2378
H 20 5.1777 3.6913 3.0610 2.3257 1.0001 1.7392
H 19 H 20
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H 19 0.0000
H 20 0.8956 0.0000
ATOMIC CHARGES
O 1 -0.3716683547
O 2 -0.3927461931
O 3 -0.2499117324
O 4 -0.2499117324
C 5 0.0982201109
C 6 0.0982201109
C 7 0.0729110672
C 8 0.0729110672
C 9 -0.0234154709
C 10 -0.0234154709
C 11 0.3209310540
C 12 0.3209310540
H 13 0.0448179180
H 14 0.0448179180
H 15 0.0604288913
H 16 0.0604288913
H 17 0.0291127179
H 18 0.0291127179
H 19 0.0291127179
H 20 0.0291127179
BOND ANGLES
8 1 7 C3 O3 C3 23.079
1 7 9 O3 C3 C3 149.357
1 7 15 O3 C3 HC 74.679
7 1 8 C3 O3 C3 23.079
1 8 10 O3 C3 C3 126.278
1 8 16 O3 C3 HC 63.139
12 2 11 C2 O3 C2 108.095
11 2 12 C2 O3 C2 108.095
7 5 6 C3 C3 C3 83.824
5 6 8 C3 C3 C3 90.001
5 6 11 C3 C3 C2 107.849
5 6 14 C3 C3 HC 171.075
12 5 6 C2 C3 C3 107.852
5 6 8 C3 C3 C3 90.001
5 6 11 C3 C3 C2 107.849
5 6 14 C3 C3 HC 171.075
13 5 6 HC C3 C3 167.987
5 6 8 C3 C3 C3 90.001
5 6 11 C3 C3 C2 107.849
5 6 14 C3 C3 HC 171.075
6 5 7 C3 C3 C3 83.824
5 7 9 C3 C3 C3 133.675
5 7 15 C3 C3 HC 151.646
12 5 7 C2 C3 C3 168.324
5 7 9 C3 C3 C3 133.675
5 7 15 C3 C3 HC 151.646
13 5 7 HC C3 C3 84.163
5 7 9 C3 C3 C3 133.675
5 7 15 C3 C3 HC 151.646
6 5 12 C3 C3 C2 107.852
7 5 12 C3 C3 C2 168.324
13 5 12 HC C3 C2 84.161
6 5 13 C3 C3 HC 167.987
7 5 13 C3 C3 HC 84.163
12 5 13 C2 C3 HC 84.161
11 6 8 C2 C3 C3 162.149
6 8 10 C3 C3 C3 127.501
6 8 16 C3 C3 HC 169.360
14 6 8 HC C3 C3 81.073
6 8 10 C3 C3 C3 127.501
6 8 16 C3 C3 HC 169.360
8 6 11 C3 C3 C2 162.149
14 6 11 HC C3 C2 81.076
8 6 14 C3 C3 HC 81.073
11 6 14 C2 C3 HC 81.076
15 7 9 HC C3 C3 74.678
7 9 10 C3 C3 C3 97.501
7 9 17 C3 C3 HC 174.997
7 9 18 C3 C3 HC 87.504
9 7 15 C3 C3 HC 74.678
16 8 10 HC C3 C3 63.139
8 10 19 C3 C3 HC 92.504
8 10 20 C3 C3 HC 175.006
10 8 16 C3 C3 HC 63.139
17 9 10 HC C3 C3 87.503
9 10 19 C3 C3 HC 175.004
9 10 20 C3 C3 HC 92.506
18 9 10 HC C3 C3 174.995
9 10 19 C3 C3 HC 175.004
9 10 20 C3 C3 HC 92.506
10 9 17 C3 C3 HC 87.503
18 9 17 HC C3 HC 87.492
10 9 18 C3 C3 HC 174.995
17 9 18 HC C3 HC 87.492
20 10 19 HC C3 HC 92.490
19 10 20 HC C3 HC 92.490
TORSION ANGLES
8 1 7 5 0.026
8 1 7 9 179.974
8 1 7 15 179.974
7 1 8 6 179.974
7 1 8 10 0.026
7 1 8 16 0.026
12 2 11 4 179.974
12 2 11 6 0.026
11 2 12 3 179.974
11 2 12 5 0.026
7 5 6 8 0.026
7 5 6 11 179.974
7 5 6 14 0.026
12 5 6 8 179.974
12 5 6 11 0.026
12 5 6 14 179.974
13 5 6 8 0.026
13 5 6 11 179.974
13 5 6 14 0.026
6 5 7 1 179.974
6 5 7 9 0.026
6 5 7 15 179.974
12 5 7 1 0.026
12 5 7 9 179.974
12 5 7 15 0.026
13 5 7 1 0.026
13 5 7 9 179.974
13 5 7 15 0.026
6 5 12 2 0.026
6 5 12 3 179.974
7 5 12 2 179.974
7 5 12 3 0.026
13 5 12 2 179.974
13 5 12 3 0.026
5 6 8 1 0.026
5 6 8 10 179.974
5 6 8 16 0.026
11 6 8 1 179.974
11 6 8 10 0.026
11 6 8 16 179.974
14 6 8 1 179.974
14 6 8 10 0.026
14 6 8 16 179.974
5 6 11 2 0.026
5 6 11 4 179.974
8 6 11 2 179.974
8 6 11 4 0.026
14 6 11 2 179.974
14 6 11 4 0.026
1 7 9 10 179.974
1 7 9 17 0.026
1 7 9 18 0.026
5 7 9 10 0.026
5 7 9 17 179.974
5 7 9 18 179.974
15 7 9 10 179.974
15 7 9 17 0.026
15 7 9 18 0.026
1 8 10 9 0.026
1 8 10 19 179.974
1 8 10 20 0.026
6 8 10 9 179.974
6 8 10 19 0.026
6 8 10 20 179.974
16 8 10 9 0.026
16 8 10 19 179.974
16 8 10 20 0.026
7 9 10 8 0.026
7 9 10 19 0.026
7 9 10 20 179.974
17 9 10 8 179.974
17 9 10 19 179.974
17 9 10 20 0.026
18 9 10 8 179.974
18 9 10 19 179.974
18 9 10 20 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 8 is chiral: counterclockwise
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