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Epoxiconazol |
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ID: API-28741 CAS:106325-08-0 Supplier:APIchem SMILES:Clc1c([C@H]2O[C@]2(Cn2ncnc2)c2ccc(F)cc2)cccc1 ChemMol.com FORMULA: C17H13ClFN3O
MASS: 329.7560
EXACT MASS: 329.0731180
INTERATOMIC DISTANCES
Cl 1 F 2 O 3 N 4 N 5 N 6
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Cl 1 0.0000
F 2 6.2763 0.0000
O 3 2.2361 4.1231 0.0000
N 4 4.3813 4.3589 2.7320 0.0000
N 5 5.0913 5.1399 3.6682 1.0000 0.0000
N 6 5.9064 3.9685 3.9997 1.6180 1.6180 0.0000
C 7 2.9093 4.0000 1.0000 1.7320 2.6767 3.0608
C 8 2.0000 4.8916 1.0000 2.3941 3.1790 3.9071
C 9 3.3859 4.5826 1.9318 1.0000 1.7820 2.5876
C 10 3.6327 3.0000 1.4142 2.0000 2.9963 2.8220
C 11 1.7321 5.8873 1.9318 2.9093 3.4676 4.5169
C 12 4.5747 2.6457 2.3942 1.7320 2.6082 1.9713
C 13 3.6326 2.6458 1.5060 3.0000 3.9959 3.6928
C 14 1.0000 6.5109 2.3942 3.8982 4.4646 5.4966
C 15 2.6458 6.3765 2.7320 2.7320 3.0059 4.3278
C 16 5.3535 1.7320 3.1196 2.6457 3.4082 2.3412
C 17 4.5747 1.7321 2.5036 3.6056 4.5586 3.9028
C 18 4.9735 3.5222 3.0058 1.0000 1.6180 1.0000
C 19 1.7320 7.4916 3.3859 4.5747 4.9851 6.1927
C 20 3.0000 7.3751 3.6326 3.6326 3.7355 5.1833
C 21 5.3535 1.0000 3.1623 3.4641 4.3133 3.3397
C 22 2.6458 7.8819 3.8982 4.4641 4.6756 6.0561
C 23 5.9680 4.9406 4.3278 1.6181 0.9999 1.0000
H 24 1.4103 5.1452 1.0313 3.0113 3.7954 4.5038
H 25 2.8429 4.9968 1.7618 1.5967 2.2510 3.2016
H 26 3.6084 5.1331 2.4654 1.0812 1.4934 2.6728
H 27 4.7489 3.1407 2.6814 1.2347 2.0233 1.4119
H 28 3.1665 3.1408 1.2564 3.3533 4.3521 4.2177
H 29 3.1408 6.1229 2.8015 2.2169 2.3994 3.7778
H 30 5.9227 1.8396 3.6973 2.8292 3.4484 2.1395
H 31 4.7489 1.8397 2.8388 4.2100 5.1709 4.5137
H 32 4.8729 2.9333 2.7624 1.4537 2.2160 1.4537
H 33 1.8397 7.9084 3.7853 5.1697 5.6016 6.7864
H 34 3.6200 7.7289 4.1393 3.7683 3.7048 5.2396
H 35 3.1408 8.5007 4.5138 5.0106 5.1513 6.5837
H 36 6.5236 5.4181 4.9388 2.2160 1.4537 1.4537
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 1.0000 1.4142 0.0000
C 10 1.0000 1.9318 1.7320 0.0000
C 11 1.9318 1.0000 1.9318 2.9093 0.0000
C 12 1.7320 2.7320 2.0000 1.0000 3.6326 0.0000
C 13 1.7321 2.3942 2.6458 1.0001 3.3859 1.7321
C 14 2.7321 1.7321 2.9093 3.6327 1.0001 4.4641
C 15 2.3941 1.7320 1.9318 3.3858 1.0000 3.8982
C 16 2.6457 3.6326 3.0000 1.7320 4.5747 1.0000
C 17 2.6458 3.3859 3.4641 1.7321 4.3813 2.0000
C 18 2.0885 2.9868 1.7820 1.8365 3.6935 1.0943
C 19 3.6327 2.6458 3.6327 4.5747 1.7321 5.3535
C 20 3.3858 2.6457 2.9093 4.3813 1.7320 4.8916
C 21 3.0000 3.8982 3.6055 2.0000 4.8916 1.7320
C 22 3.8982 3.0000 3.6326 4.8916 2.0000 5.5371
C 23 3.3317 3.9997 2.5876 3.3805 4.4048 2.7111
H 24 1.5038 0.6200 2.0342 2.3053 1.0312 3.2006
H 25 1.0812 0.9736 0.6199 2.0295 1.3153 2.5068
H 26 1.5967 1.7679 0.6199 2.3450 1.9767 2.5068
H 27 1.8396 2.8015 1.7732 1.4157 3.6000 0.6200
H 28 1.8397 2.2456 2.8292 1.4158 3.1866 2.2901
H 29 2.2455 1.8396 1.5564 3.1866 1.4157 3.5562
H 30 3.1407 4.1393 3.3533 2.2900 5.0484 1.4158
H 31 3.1408 3.7853 4.0130 2.2901 4.7624 2.6200
H 32 1.9696 2.9489 1.9763 1.4354 3.7745 0.5178
H 33 4.1394 3.1408 4.2136 5.0484 2.2901 5.8701
H 34 3.7853 3.1407 3.1762 4.7624 2.2900 5.1761
H 35 4.5138 3.6200 4.2136 5.5087 2.6200 6.1399
H 36 3.9407 4.5750 3.1609 3.9982 4.9199 3.3023
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.8982 0.0000
C 15 4.0576 1.7321 0.0000
C 16 2.0000 5.3535 4.8916 0.0000
C 17 1.0000 4.8916 5.0196 1.7321 0.0000
C 18 2.7495 4.6422 3.6682 1.7912 3.0936 0.0000
C 19 4.8916 1.0000 2.0000 6.2763 5.8873 5.4102
C 20 5.0196 2.0000 1.0000 5.8873 5.9940 4.6018
C 21 1.7321 5.5372 5.3785 1.0000 1.0001 2.7193
C 22 5.3785 1.7321 1.7320 6.5109 6.3765 5.3929
C 23 4.3397 5.4049 3.9997 3.2676 4.7075 1.6181
H 24 2.5372 1.3659 1.9850 4.0370 3.5342 3.5638
H 25 2.8113 2.3016 1.3948 3.4977 3.7220 2.3985
H 26 3.2657 2.9758 1.6560 3.4977 4.0761 2.0508
H 27 2.2901 4.5069 3.7041 1.4158 2.6200 0.4756
H 28 0.6200 3.5562 3.9717 2.6200 1.4158 3.2454
H 29 3.9717 2.2901 0.6200 4.5561 4.8874 3.1902
H 30 2.6200 5.8701 5.2788 0.6200 2.2901 1.8666
H 31 1.4158 5.1761 5.4699 2.2901 0.6200 3.7135
H 32 2.2437 4.6660 3.9081 1.2039 2.4931 0.6200
H 33 5.2788 1.4158 2.6200 6.7683 6.2624 5.9831
H 34 5.4699 2.6200 1.4158 6.1761 6.4244 4.7629
H 35 5.9972 2.2901 2.2901 7.1183 6.9956 5.9578
H 36 4.9522 5.9177 4.4349 3.7897 5.2897 2.2160
C 19 C 20 C 21 C 22 C 23 H 24
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C 19 0.0000
C 20 1.7321 0.0000
C 21 6.5109 6.3765 0.0000
C 22 1.0001 1.0000 6.8842 0.0000
C 23 5.9681 4.7331 4.2523 5.6756 0.0000
H 24 2.3547 2.7603 4.1738 2.9020 4.6192 0.0000
H 25 3.0132 2.3933 4.0023 3.0487 3.1347 1.5672
H 26 3.5549 2.5543 4.1712 3.3870 2.4337 2.3640
H 27 5.3315 4.6725 2.2900 5.4022 2.0937 3.3424
H 28 4.5561 4.8874 2.2901 5.1360 4.7943 2.2373
H 29 2.6200 1.4158 5.1360 2.2900 3.3971 2.2510
H 30 6.7683 6.2624 1.4157 6.9419 3.1263 4.5801
H 31 6.1761 6.4244 1.4158 6.7368 5.3269 3.8485
H 32 5.5066 4.8810 2.1031 5.5990 2.2160 3.4724
H 33 0.6200 2.2901 6.9419 1.4158 6.5821 2.7688
H 34 2.2901 0.6200 6.7368 1.4157 4.6815 3.3207
H 35 1.4158 1.4158 7.5027 0.6200 6.1488 3.5110
H 36 6.4261 5.0935 4.7853 6.0627 0.6200 5.1950
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.7970 0.0000
H 27 2.3583 2.1693 0.0000
H 28 2.8610 3.4355 2.8059 0.0000
H 29 1.1655 1.1400 3.2843 3.9817 0.0000
H 30 3.8988 3.7874 1.6200 3.2400 4.8916 0.0000
H 31 4.2219 4.6304 3.2400 1.6200 5.3847 2.8059
H 32 2.5514 2.3869 0.2211 2.7874 3.4975 1.4009
H 33 3.5938 4.1628 5.8828 4.8916 3.2400 7.2799
H 34 2.7360 2.7252 4.8916 5.3847 1.6200 6.5052
H 35 3.6420 3.9295 5.9865 5.7474 2.8059 7.5401
H 36 3.6813 2.9437 2.6900 5.4128 3.8195 3.5828
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 3.1118 0.0000
H 33 6.5052 6.0508 0.0000
H 34 6.8837 5.1073 2.8059 0.0000
H 35 7.3517 6.1866 1.6200 1.6199 0.0000
H 36 5.9075 2.7974 7.0443 4.9754 6.5016 0.0000
ATOMIC CHARGES
Cl 1 -0.0831729597
F 2 -0.2054881817
O 3 -0.3528543923
N 4 -0.2488229430
N 5 -0.1583164998
N 6 -0.2228314443
C 7 0.1447387018
C 8 0.1210817119
C 9 0.0792233951
C 10 -0.0110800137
C 11 0.0026087536
C 12 -0.0529794864
C 13 -0.0529794864
C 14 0.0467032044
C 15 -0.0546177323
C 16 -0.0261022316
C 17 -0.0261022316
C 18 0.1143640799
C 19 -0.0430382108
C 20 -0.0613328643
C 21 0.1234220988
C 22 -0.0603620303
C 23 0.1379470152
H 24 0.0680287957
H 25 0.0542323788
H 26 0.0542323788
H 27 0.0622074411
H 28 0.0622074411
H 29 0.0621554883
H 30 0.0646203556
H 31 0.0646203556
H 32 0.1043523926
H 33 0.0632163112
H 34 0.0617685178
H 35 0.0618015637
H 36 0.1065483273
BOND ANGLES
8 3 7 C3 O3 C3 59.999
3 7 8 O3 C3 C3 59.999
3 7 9 O3 C3 C3 149.999
3 7 10 O3 C3 Car 90.000
7 3 8 C3 O3 C3 59.999
3 8 11 O3 C3 Car 149.999
3 8 24 O3 C3 HC 75.002
9 4 5 C3 Nar Nar 126.002
4 5 23 Nar Nar Car 108.004
18 4 5 Car Nar Nar 107.998
4 5 23 Nar Nar Car 108.004
5 4 9 Nar Nar C3 126.002
4 9 25 Nar C3 HC 160.002
4 9 26 Nar C3 HC 80.000
18 4 9 Car Nar C3 125.999
4 9 25 Nar C3 HC 160.002
4 9 26 Nar C3 HC 80.000
5 4 18 Nar Nar Car 107.998
4 18 32 Nar Car HC 126.007
9 4 18 C3 Nar Car 125.999
4 18 32 Nar Car HC 126.007
23 6 18 Car Nar Car 108.002
6 18 32 Nar Car HC 125.996
18 6 23 Car Nar Car 108.002
6 23 36 Nar Car HC 126.000
9 7 8 C3 C3 C3 90.000
7 8 11 C3 C3 Car 149.999
7 8 24 C3 C3 HC 135.003
10 7 8 Car C3 C3 149.999
7 8 11 C3 C3 Car 149.999
7 8 24 C3 C3 HC 135.003
8 7 9 C3 C3 C3 90.000
7 9 25 C3 C3 HC 80.000
7 9 26 C3 C3 HC 160.002
10 7 9 Car C3 C3 120.001
7 9 25 C3 C3 HC 80.000
7 9 26 C3 C3 HC 160.002
8 7 10 C3 C3 Car 149.999
7 10 12 C3 Car Car 120.001
7 10 13 C3 Car Car 119.998
9 7 10 C3 C3 Car 120.001
7 10 12 C3 Car Car 120.001
7 10 13 C3 Car Car 119.998
24 8 11 HC C3 Car 74.998
8 11 14 C3 Car Car 119.998
8 11 15 C3 Car Car 120.001
11 8 24 Car C3 HC 74.998
26 9 25 HC C3 HC 80.002
25 9 26 HC C3 HC 80.002
13 10 12 Car Car Car 120.001
10 12 16 Car Car Car 120.001
10 12 27 Car Car HC 119.998
12 10 13 Car Car Car 120.001
10 13 17 Car Car Car 119.998
10 13 28 Car Car HC 120.000
15 11 14 Car Car Car 120.001
11 14 19 Car Car Car 119.998
14 11 15 Car Car Car 120.001
11 15 20 Car Car Car 120.001
11 15 29 Car Car HC 119.998
27 12 16 HC Car Car 120.002
12 16 21 Car Car Car 120.001
12 16 30 Car Car HC 120.002
16 12 27 Car Car HC 120.002
28 13 17 HC Car Car 120.002
13 17 21 Car Car Car 119.998
13 17 31 Car Car HC 120.002
17 13 28 Car Car HC 120.002
29 15 20 HC Car Car 120.002
15 20 22 Car Car Car 120.001
15 20 34 Car Car HC 120.002
20 15 29 Car Car HC 120.002
30 16 21 HC Car Car 119.998
21 16 30 Car Car HC 119.998
31 17 21 HC Car Car 120.000
21 17 31 Car Car HC 120.000
33 19 22 HC Car Car 120.000
19 22 35 Car Car HC 119.998
22 19 33 Car Car HC 120.000
34 20 22 HC Car Car 119.998
20 22 35 Car Car HC 120.001
22 20 34 Car Car HC 119.998
TORSION ANGLES
8 3 7 8 0.026
8 3 7 9 0.026
8 3 7 10 179.974
7 3 8 7 0.026
7 3 8 11 179.974
7 3 8 24 179.974
9 4 5 23 179.974
18 4 5 23 0.026
5 4 9 7 179.974
5 4 9 25 0.026
5 4 9 26 0.026
18 4 9 7 0.026
18 4 9 25 179.974
18 4 9 26 179.974
5 4 18 6 0.026
5 4 18 32 179.974
9 4 18 6 179.974
9 4 18 32 0.026
4 5 23 6 0.026
4 5 23 36 179.974
23 6 18 4 0.026
23 6 18 32 179.974
18 6 23 5 0.026
18 6 23 36 179.974
3 7 8 3 0.026
3 7 8 11 179.974
3 7 8 24 0.026
9 7 8 3 179.974
9 7 8 11 0.026
9 7 8 24 179.974
10 7 8 3 0.026
10 7 8 11 179.974
10 7 8 24 0.026
3 7 9 4 179.974
3 7 9 25 0.026
3 7 9 26 0.026
8 7 9 4 179.974
8 7 9 25 0.026
8 7 9 26 0.026
10 7 9 4 0.026
10 7 9 25 179.974
10 7 9 26 179.974
3 7 10 12 179.974
3 7 10 13 0.026
8 7 10 12 179.974
8 7 10 13 0.026
9 7 10 12 0.026
9 7 10 13 179.974
3 8 11 14 0.026
3 8 11 15 179.974
7 8 11 14 179.974
7 8 11 15 0.026
24 8 11 14 0.026
24 8 11 15 179.974
7 10 12 16 179.974
7 10 12 27 0.026
13 10 12 16 0.026
13 10 12 27 179.974
7 10 13 17 179.974
7 10 13 28 0.026
12 10 13 17 0.026
12 10 13 28 179.974
8 11 14 1 0.026
8 11 14 19 179.974
15 11 14 1 179.974
15 11 14 19 0.026
8 11 15 20 179.974
8 11 15 29 0.026
14 11 15 20 0.026
14 11 15 29 179.974
10 12 16 21 0.026
10 12 16 30 179.974
27 12 16 21 179.974
27 12 16 30 0.026
10 13 17 21 0.026
10 13 17 31 179.974
28 13 17 21 179.974
28 13 17 31 0.026
1 14 19 22 179.974
1 14 19 33 0.026
11 14 19 22 0.026
11 14 19 33 179.974
11 15 20 22 0.026
11 15 20 34 179.974
29 15 20 22 179.974
29 15 20 34 0.026
12 16 21 2 179.974
12 16 21 17 0.026
30 16 21 2 0.026
30 16 21 17 179.974
13 17 21 2 179.974
13 17 21 16 0.026
31 17 21 2 0.026
31 17 21 16 179.974
14 19 22 20 0.026
14 19 22 35 179.974
33 19 22 20 179.974
33 19 22 35 0.026
15 20 22 19 0.026
15 20 22 35 179.974
34 20 22 19 179.974
34 20 22 35 0.026
CHIRAL ATOMS
C 7 is chiral: counterclockwise
C 8 is chiral: clockwise
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