|
Miboplatin |
|
|
|
ID: API-28891 CAS:103775-75-3 Supplier:APIchem SMILES:[Pt+2].[O-]C(=O)C1(CCC1)C(=O)[O-].N1[C@H](CCC1)CN ChemMol.com FORMULA: C11H18N2O4Pt
MASS: 437.3496
EXACT MASS: 437.0914481
INTERATOMIC DISTANCES
Pt 1 O 2 O 3 O 4 O 5 N 6
------------------------------------------------------------------
Pt 1 0.0000
O 2 1.0001 0.0000
O 3 1.0000 1.7321 0.0000
O 4 2.6458 1.7320 3.0000 0.0000
O 5 2.6457 3.0000 1.7320 3.4641 0.0000
N 6 2.7571 3.5650 3.1200 5.2969 4.7018 0.0000
N 7 3.9286 4.1417 4.7802 5.5686 6.5117 2.6767
C 8 2.0000 1.7321 1.7320 1.7321 1.7320 4.6991
C 9 2.7979 2.2128 2.7103 1.2452 2.5395 5.5525
C 10 2.7979 2.7104 2.2128 2.5396 1.2452 5.3293
C 11 3.4142 3.0402 3.0402 2.2361 2.2360 6.0950
C 12 3.2082 3.8192 3.7966 5.5042 5.4728 1.0000
C 13 4.1743 4.8172 4.6864 6.5041 6.3102 1.6181
C 14 4.3752 5.1629 4.6849 6.8909 6.1702 1.6181
C 15 3.6154 4.4909 3.7935 6.2193 5.2082 1.0000
C 16 1.7321 1.0000 2.0000 1.0000 2.6458 4.4665
C 17 1.7320 2.0000 1.0000 2.6458 1.0000 4.1200
C 18 3.0357 3.3990 3.8309 4.9687 5.5617 1.7820
H 19 2.5415 2.6786 1.7906 2.8901 0.6451 4.8971
H 20 3.3476 3.3234 2.6602 3.0972 1.2869 5.7726
H 21 3.3476 2.6602 3.3234 1.2869 3.0972 6.1040
H 22 2.5415 1.7906 2.6786 0.6451 2.8901 5.2836
H 23 3.8775 3.5975 3.3798 2.8536 2.2595 6.4862
H 24 3.8775 3.3798 3.5975 2.2595 2.8536 6.6013
H 25 2.5958 3.2019 3.2273 4.8945 4.9278 0.9063
H 26 4.2950 4.8276 4.9156 6.4606 6.5921 2.0015
H 27 4.7942 5.4308 5.2940 7.1101 6.9007 2.1990
H 28 4.9477 5.7006 5.2928 7.4205 6.7896 2.1990
H 29 4.7167 5.5623 4.9123 7.2942 6.2921 2.0014
H 30 4.1186 5.0292 4.1897 6.7485 5.4830 1.6116
H 31 3.3234 4.2593 3.3601 5.9649 4.6774 1.1202
H 32 2.1765 3.0373 2.5000 4.7657 4.0942 0.6200
H 33 2.4293 2.8629 3.2109 4.4937 4.9418 1.4934
H 34 2.8753 3.0622 3.7672 4.5300 5.4909 2.2510
H 35 4.0486 4.1106 4.9636 5.3997 6.6810 3.1840
H 36 4.4410 4.7193 5.2461 6.1782 6.9764 2.8379
N 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
C 8 5.8057 0.0000
C 9 6.3446 1.0000 0.0000
C 10 6.7012 1.0000 1.4142 0.0000
C 11 7.1732 1.4142 1.0000 1.0000 0.0000
C 12 1.7320 5.2080 5.9631 5.9513 6.6222 0.0000
C 13 2.0886 6.1693 6.9482 6.8748 7.5816 1.0000
C 14 3.0608 6.3070 7.1700 6.8968 7.6940 1.6180
C 15 3.3317 5.4683 6.3738 5.9924 6.8288 1.6180
C 16 5.1273 1.0001 1.2175 1.9829 2.1010 4.7960
C 17 5.6556 1.0000 1.9829 1.2175 2.1010 4.7780
C 18 0.9999 4.9810 5.6093 5.8321 6.3770 1.0000
H 19 6.4692 1.1766 1.9038 0.6200 1.6200 5.5851
H 20 7.2701 1.6200 1.9038 0.6200 1.1766 6.4471
H 21 6.7319 1.6201 0.6201 1.9039 1.1767 6.4648
H 22 5.8579 1.1767 0.6201 1.9039 1.6201 5.6054
H 23 7.7073 1.9038 1.6200 1.1766 0.6200 7.0711
H 24 7.5179 1.9038 1.1766 1.6201 0.6201 7.0773
H 25 1.8700 4.5956 5.3434 5.3559 6.0098 0.6200
H 26 1.5713 6.2927 7.0100 7.0598 7.7060 1.1202
H 27 2.3948 6.7887 7.5675 7.4880 8.2006 1.6116
H 28 3.1769 6.8979 7.7455 7.5056 8.2913 2.0014
H 29 3.6807 6.5877 7.4879 7.1071 7.9487 2.1989
H 30 3.8801 5.8994 6.8326 6.3533 7.2281 2.1989
H 31 3.7316 5.0723 6.0109 5.5261 6.3984 2.0014
H 32 2.9537 4.0911 4.9607 4.7095 5.4819 1.4537
H 33 1.5967 4.3940 5.0594 5.2272 5.7978 1.0812
H 34 1.0812 4.7261 5.2686 5.6294 6.0920 1.5967
H 35 0.6200 5.8220 6.2721 6.7571 7.1486 2.2901
H 36 0.6200 6.3577 6.9288 7.2316 7.7385 1.8397
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 1.6180 1.0000 0.0000
C 16 5.7899 6.0805 5.3464 0.0000
C 17 5.6816 5.6803 4.7756 1.7321 0.0000
C 18 1.7821 2.5876 2.5876 4.3989 4.7406 0.0000
H 19 6.4756 6.4311 5.5013 2.1535 0.8179 5.5581
H 20 7.3467 7.3075 6.3747 2.5989 1.6691 6.3815
H 21 7.4577 7.7218 6.9483 1.6691 2.5989 6.0492
H 22 6.6013 6.8982 6.1568 0.8179 2.1535 5.1733
H 23 8.0119 8.0642 7.1666 2.6901 2.3911 6.8831
H 24 8.0511 8.2106 7.3679 2.3911 2.6901 6.7673
H 25 1.6154 2.1027 1.8211 4.1764 4.1960 0.9064
H 26 0.6200 1.6117 2.1990 5.8207 5.8940 1.5351
H 27 0.6200 1.1202 2.0014 6.4066 6.2911 2.2973
H 28 1.1202 0.6200 1.6116 6.6368 6.2901 2.8881
H 29 1.6116 0.6199 1.1202 6.4432 5.8912 3.1853
H 30 2.0014 1.1202 0.6200 5.8492 5.1452 3.1853
H 31 2.1989 1.6116 0.6200 5.0481 4.3165 2.8881
H 32 2.2160 2.2160 1.4537 3.9019 3.5000 1.9763
H 33 2.0509 2.6728 2.4337 3.8599 4.1247 0.6200
H 34 2.3986 3.2016 3.1346 4.0511 4.6072 0.6199
H 35 2.7084 3.6771 3.9055 5.0646 5.7784 1.4158
H 36 1.8744 2.8743 3.3268 5.7115 6.1539 1.4158
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 0.8768 0.0000
H 21 2.4531 2.2911 0.0000
H 22 2.2911 2.4531 0.8768 0.0000
H 23 1.7346 1.0000 1.7347 2.2400 0.0000
H 24 2.2400 1.7347 1.0000 1.7346 0.8769 0.0000
H 25 5.0082 5.8635 5.8450 4.9866 6.4663 6.4599
H 26 6.7029 7.5628 7.4873 6.6177 8.1693 8.1426
H 27 7.0811 7.9538 8.0749 7.2168 8.6281 8.6711
H 28 7.0458 7.9224 8.2881 7.4547 8.6704 8.8003
H 29 6.6075 7.4783 8.0579 7.2570 8.2823 8.4878
H 30 5.8312 6.6946 7.4199 6.6513 7.5299 7.7857
H 31 5.0092 5.8756 6.6019 5.8442 6.7026 6.9566
H 32 4.2783 5.1535 5.5221 4.7158 5.8677 5.9946
H 33 4.9425 5.7705 5.5229 4.6510 6.2920 6.2064
H 34 5.4159 6.2043 5.6679 4.7920 6.6269 6.4404
H 35 6.5794 7.3455 6.6120 5.7490 7.7071 7.4486
H 36 6.9710 7.7886 7.3292 6.4537 8.2614 8.0989
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 1.7042 0.0000
H 27 2.2304 0.8298 0.0000
H 28 2.5596 1.6170 0.8704 0.0000
H 29 2.6294 2.2129 1.6169 0.8297 0.0000
H 30 2.4397 2.6163 2.2380 1.6169 0.8704 0.0000
H 31 2.0264 2.7509 2.6163 2.2129 1.6169 0.8297
H 32 1.0841 2.5413 2.8094 2.8094 2.5413 2.0058
H 33 0.6136 1.9700 2.6353 3.0826 3.2222 3.0528
H 34 1.3449 2.1071 2.8963 3.5076 3.7936 3.7447
H 35 2.3221 2.1855 3.0035 3.7954 4.2971 4.4691
H 36 2.1562 1.2729 2.0301 2.8731 3.4825 3.8171
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 1.3047 0.0000
H 33 2.6076 1.5104 0.0000
H 34 3.3711 2.3073 0.7970 0.0000
H 35 4.2706 3.3853 1.9203 1.2046 0.0000
H 36 3.8031 3.2195 2.0354 1.6621 1.0739 0.0000
ATOMIC CHARGES
Pt 1 0.0000000000
O 2 -0.5000000000
O 3 -0.5000000000
O 4 -0.5000000000
O 5 -0.5000000000
N 6 0.0000000000
N 7 0.0000000000
C 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
C 17 0.0000000000
C 18 0.0000000000
H 19 0.0000000000
H 20 0.0000000000
H 21 0.0000000000
H 22 0.0000000000
H 23 0.0000000000
H 24 0.0000000000
H 25 0.0000000000
H 26 0.0000000000
H 27 0.0000000000
H 28 0.0000000000
H 29 0.0000000000
H 30 0.0000000000
H 31 0.0000000000
H 32 0.0000000000
H 33 0.0000000000
H 34 0.0000000000
H 35 0.0000000000
H 36 0.0000000000
BOND ANGLES
15 6 12 C3 N3 C3 107.997
6 12 13 N3 C3 C3 108.003
6 12 18 N3 C3 C3 126.000
6 12 25 N3 C3 HC 62.999
32 6 12 HC N3 C3 126.001
6 12 13 N3 C3 C3 108.003
6 12 18 N3 C3 C3 126.000
6 12 25 N3 C3 HC 62.999
12 6 15 C3 N3 C3 107.997
6 15 30 N3 C3 HC 168.001
6 15 31 N3 C3 HC 84.000
32 6 15 HC N3 C3 126.001
6 15 30 N3 C3 HC 168.001
6 15 31 N3 C3 HC 84.000
12 6 32 C3 N3 HC 126.001
15 6 32 C3 N3 HC 126.001
35 7 18 HC N3 C3 120.000
7 18 33 N3 C3 HC 160.004
7 18 34 N3 C3 HC 80.003
36 7 18 HC N3 C3 120.002
7 18 33 N3 C3 HC 160.004
7 18 34 N3 C3 HC 80.003
18 7 35 C3 N3 HC 120.000
36 7 35 HC N3 HC 119.998
18 7 36 C3 N3 HC 120.002
35 7 36 HC N3 HC 119.998
10 8 9 C3 C3 C3 90.000
8 9 11 C3 C3 C3 90.000
8 9 21 C3 C3 HC 179.974
8 9 22 C3 C3 HC 90.007
16 8 9 Cac C3 C3 74.998
8 9 11 C3 C3 C3 90.000
8 9 21 C3 C3 HC 179.974
8 9 22 C3 C3 HC 90.007
17 8 9 Cac C3 C3 165.001
8 9 11 C3 C3 C3 90.000
8 9 21 C3 C3 HC 179.974
8 9 22 C3 C3 HC 90.007
9 8 10 C3 C3 C3 90.000
8 10 11 C3 C3 C3 90.000
8 10 19 C3 C3 HC 90.000
8 10 20 C3 C3 HC 179.974
16 8 10 Cac C3 C3 164.998
8 10 11 C3 C3 C3 90.000
8 10 19 C3 C3 HC 90.000
8 10 20 C3 C3 HC 179.974
17 8 10 Cac C3 C3 75.001
8 10 11 C3 C3 C3 90.000
8 10 19 C3 C3 HC 90.000
8 10 20 C3 C3 HC 179.974
9 8 16 C3 C3 Cac 74.998
10 8 16 C3 C3 Cac 164.998
17 8 16 Cac C3 Cac 120.001
9 8 17 C3 C3 Cac 165.001
10 8 17 C3 C3 Cac 75.001
16 8 17 Cac C3 Cac 120.001
21 9 11 HC C3 C3 90.007
9 11 23 C3 C3 HC 179.974
9 11 24 C3 C3 HC 89.993
22 9 11 HC C3 C3 179.974
9 11 23 C3 C3 HC 179.974
9 11 24 C3 C3 HC 89.993
11 9 21 C3 C3 HC 90.007
22 9 21 HC C3 HC 89.987
11 9 22 C3 C3 HC 179.974
21 9 22 HC C3 HC 89.987
19 10 11 HC C3 C3 179.974
10 11 23 C3 C3 HC 90.000
10 11 24 C3 C3 HC 179.974
20 10 11 HC C3 C3 90.000
10 11 23 C3 C3 HC 90.000
10 11 24 C3 C3 HC 179.974
11 10 19 C3 C3 HC 179.974
20 10 19 HC C3 HC 90.000
11 10 20 C3 C3 HC 90.000
19 10 20 HC C3 HC 90.000
24 11 23 HC C3 HC 90.007
23 11 24 HC C3 HC 90.007
18 12 13 C3 C3 C3 125.997
12 13 14 C3 C3 C3 107.998
12 13 26 C3 C3 HC 84.000
12 13 27 C3 C3 HC 168.001
25 12 13 HC C3 C3 171.002
12 13 14 C3 C3 C3 107.998
12 13 26 C3 C3 HC 84.000
12 13 27 C3 C3 HC 168.001
13 12 18 C3 C3 C3 125.997
12 18 33 C3 C3 HC 79.995
12 18 34 C3 C3 HC 159.995
25 12 18 HC C3 C3 63.001
12 18 33 C3 C3 HC 79.995
12 18 34 C3 C3 HC 159.995
13 12 25 C3 C3 HC 171.002
18 12 25 C3 C3 HC 63.001
26 13 14 HC C3 C3 168.001
13 14 15 C3 C3 C3 107.998
13 14 28 C3 C3 HC 84.001
13 14 29 C3 C3 HC 167.999
27 13 14 HC C3 C3 84.001
13 14 15 C3 C3 C3 107.998
13 14 28 C3 C3 HC 84.001
13 14 29 C3 C3 HC 167.999
14 13 26 C3 C3 HC 168.001
27 13 26 HC C3 HC 84.001
14 13 27 C3 C3 HC 84.001
26 13 27 HC C3 HC 84.001
28 14 15 HC C3 C3 168.001
14 15 30 C3 C3 HC 83.996
14 15 31 C3 C3 HC 167.997
29 14 15 HC C3 C3 84.002
14 15 30 C3 C3 HC 83.996
14 15 31 C3 C3 HC 167.997
15 14 28 C3 C3 HC 168.001
29 14 28 HC C3 HC 83.999
15 14 29 C3 C3 HC 84.002
28 14 29 HC C3 HC 83.999
31 15 30 HC C3 HC 84.000
30 15 31 HC C3 HC 84.000
34 18 33 HC C3 HC 80.000
33 18 34 HC C3 HC 80.000
TORSION ANGLES
15 6 12 13 0.026
15 6 12 18 179.974
15 6 12 25 179.974
32 6 12 13 179.974
32 6 12 18 0.026
32 6 12 25 0.026
12 6 15 14 0.026
12 6 15 30 179.974
12 6 15 31 179.974
32 6 15 14 179.974
32 6 15 30 0.026
32 6 15 31 0.026
35 7 18 12 179.974
35 7 18 33 0.026
35 7 18 34 0.026
36 7 18 12 0.026
36 7 18 33 179.974
36 7 18 34 179.974
10 8 9 11 0.026
10 8 9 21 179.974
10 8 9 22 179.974
16 8 9 11 179.974
16 8 9 21 0.026
16 8 9 22 0.026
17 8 9 11 0.026
17 8 9 21 179.974
17 8 9 22 179.974
9 8 10 11 0.026
9 8 10 19 179.974
9 8 10 20 0.026
16 8 10 11 0.026
16 8 10 19 179.974
16 8 10 20 0.026
17 8 10 11 179.974
17 8 10 19 0.026
17 8 10 20 179.974
9 8 16 2 179.974
9 8 16 4 0.026
10 8 16 2 179.974
10 8 16 4 0.026
17 8 16 2 0.026
17 8 16 4 179.974
9 8 17 3 179.974
9 8 17 5 0.026
10 8 17 3 179.974
10 8 17 5 0.026
16 8 17 3 0.026
16 8 17 5 179.974
8 9 11 10 0.026
8 9 11 23 0.026
8 9 11 24 179.974
21 9 11 10 179.974
21 9 11 23 179.974
21 9 11 24 0.026
22 9 11 10 179.974
22 9 11 23 179.974
22 9 11 24 0.026
8 10 11 9 0.026
8 10 11 23 179.974
8 10 11 24 0.026
19 10 11 9 0.026
19 10 11 23 179.974
19 10 11 24 0.026
20 10 11 9 179.974
20 10 11 23 0.026
20 10 11 24 179.974
6 12 13 14 0.026
6 12 13 26 179.974
6 12 13 27 179.974
18 12 13 14 179.974
18 12 13 26 0.026
18 12 13 27 0.026
25 12 13 14 0.026
25 12 13 26 179.974
25 12 13 27 179.974
6 12 18 7 179.974
6 12 18 33 0.026
6 12 18 34 0.026
13 12 18 7 0.026
13 12 18 33 179.974
13 12 18 34 179.974
25 12 18 7 179.974
25 12 18 33 0.026
25 12 18 34 0.026
12 13 14 15 0.026
12 13 14 28 179.974
12 13 14 29 179.974
26 13 14 15 179.974
26 13 14 28 0.026
26 13 14 29 0.026
27 13 14 15 179.974
27 13 14 28 0.026
27 13 14 29 0.026
13 14 15 6 0.026
13 14 15 30 179.974
13 14 15 31 179.974
28 14 15 6 179.974
28 14 15 30 0.026
28 14 15 31 0.026
29 14 15 6 179.974
29 14 15 30 0.026
29 14 15 31 0.026
CHIRAL ATOMS
C 12 is chiral: counterclockwise
|