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Azoxystrobin |
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ID: API-27097 CAS:131860-33-8 Supplier:APIchem SMILES:O(c1c(/C(=C\OC)C(=O)OC)cccc1)c1ncnc(Oc2c(cccc2)C#N)c1 ChemMol.com FORMULA: C22H17N3O5
MASS: 403.3875
EXACT MASS: 403.1168207
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 N 6
------------------------------------------------------------------
O 1 0.0000
O 2 3.4641 0.0000
O 3 3.6056 6.5575 0.0000
O 4 1.0000 3.6055 3.0000 0.0000
O 5 3.6055 7.0000 1.7320 3.4641 0.0000
N 6 1.7320 3.0000 5.2915 2.6457 5.0000 0.0000
N 7 3.0000 1.7320 6.5575 3.6056 6.5575 1.7321
N 8 5.5678 2.6458 7.8103 5.2915 8.7178 5.5678
C 9 1.7320 5.1961 2.6458 2.0000 2.0000 2.9999
C 10 1.0000 4.3589 3.4641 1.7320 3.0000 2.0000
C 11 2.0000 5.2915 1.7321 1.7320 1.7321 3.6055
C 12 2.6458 6.0828 3.0000 3.0000 1.7320 3.6055
C 13 1.7320 4.5826 4.3589 2.6457 3.6056 1.7320
C 14 3.0000 6.2450 4.0000 3.6056 2.6457 3.4641
C 15 2.6457 5.5677 4.5826 3.4641 3.4641 2.6457
C 16 1.0000 2.6458 4.5826 1.7320 4.5826 1.0000
C 17 3.0000 6.2450 1.0000 2.6458 1.0000 4.5826
C 18 1.7320 4.5826 2.0000 1.0000 2.6458 3.4641
C 19 1.7321 1.7320 5.0001 2.0000 5.2915 1.7321
C 20 2.6458 1.0000 6.0000 3.0000 6.2450 2.0000
C 21 4.3590 1.0001 7.5499 4.5826 7.9373 3.6056
C 22 5.1962 1.7321 8.1854 5.2915 8.7178 4.5826
C 23 4.5826 1.7321 8.0001 5.0001 8.1854 3.4642
C 24 6.0828 2.6458 9.1652 6.2450 9.6437 5.2915
C 25 5.5678 2.6458 9.0001 6.0000 9.1652 4.3590
C 26 6.2450 3.0000 9.5394 6.5575 9.8489 5.1962
C 27 2.6458 2.6457 6.2450 3.4641 6.0000 1.0001
C 28 4.5826 7.5498 1.0000 4.0000 2.0000 6.2450
C 29 1.7320 3.0000 3.6055 1.0000 4.3589 3.0000
C 30 5.2915 2.0000 7.9373 5.1962 8.6603 5.0001
H 31 3.1408 6.6018 2.7431 3.3533 1.2347 4.2100
H 32 1.8397 4.2029 4.8708 2.8292 4.2100 1.2347
H 33 3.6200 6.8428 4.3433 4.2100 2.8292 4.0130
H 34 3.1407 5.8193 5.1927 4.0130 4.0131 2.8291
H 35 2.2901 4.8212 1.7733 1.4158 2.8292 4.0130
H 36 1.8397 1.8396 4.7207 1.7733 5.2101 2.2901
H 37 4.2029 1.8397 7.7087 4.7206 7.7823 2.9436
H 38 6.6018 3.1408 9.5825 6.7055 10.1333 5.8809
H 39 5.8194 3.1408 9.3255 6.3328 9.3864 4.4727
H 40 6.8428 3.6200 10.1570 7.1725 10.4482 5.7415
H 41 3.1408 3.1407 6.7056 4.0131 6.3328 1.4158
H 42 4.5067 7.6458 1.1766 4.0478 1.4956 6.1022
H 43 5.1927 8.1660 1.6199 4.6200 2.3716 6.8428
H 44 4.7390 7.5040 1.1766 4.0477 2.5558 6.4445
H 45 2.1114 3.5505 3.1879 1.1766 4.1517 3.5505
H 46 2.2901 2.7430 4.0602 1.6200 4.9340 3.3533
H 47 1.5200 2.4825 4.0750 1.1766 4.6402 2.4825
N 7 N 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 4.3589 0.0000
C 9 4.5826 7.2111 0.0000
C 10 3.6055 6.5575 1.0000 0.0000
C 11 5.0000 7.0000 1.0000 1.7320 0.0000
C 12 5.2915 8.1854 1.0001 1.7321 1.7321 0.0000
C 13 3.4641 7.0000 1.7320 1.0000 2.6457 2.0000
C 14 5.1962 8.5441 1.7321 2.0000 2.6458 1.0000
C 15 4.3589 8.0000 2.0000 1.7320 3.0000 1.7321
C 16 2.0000 5.0001 2.6457 1.7320 2.9999 3.4641
C 17 6.0000 7.8103 1.7321 2.6458 1.0001 2.0000
C 18 4.5826 6.0828 1.7320 2.0000 1.0000 2.6458
C 19 1.7320 4.0000 3.4641 2.6458 3.6055 4.3590
C 20 1.0000 3.6056 4.3589 3.4641 4.5826 5.1962
C 21 2.0000 2.6457 6.0828 5.1962 6.2450 6.9283
C 22 3.0000 2.0000 6.9282 6.0828 7.0000 7.8103
C 23 1.7321 3.6055 6.2450 5.2915 6.5575 7.0001
C 24 3.6055 2.6457 7.8102 6.9282 7.9372 8.6603
C 25 2.6458 4.0000 7.2111 6.2450 7.5498 7.9373
C 26 3.4641 3.6055 7.9372 7.0000 8.1853 8.7178
C 27 1.0000 5.2915 4.0000 3.0000 4.5826 4.5826
C 28 7.5499 8.7178 3.4641 4.3589 2.6458 3.6055
C 29 3.4641 4.3590 2.9999 2.6457 2.6457 4.0000
C 30 3.6056 1.0000 7.0000 6.2450 6.9282 7.9373
H 31 5.8809 8.6142 1.4158 2.2901 1.8397 0.6200
H 32 2.9436 6.7116 2.2900 1.4158 3.1407 2.6200
H 33 5.7415 9.1611 2.2901 2.6200 3.1408 1.4158
H 34 4.4726 8.3273 2.6200 2.2901 3.6200 2.2901
H 35 5.0104 6.0634 2.2901 2.6200 1.4158 3.1408
H 36 2.2901 3.7289 3.5191 2.8292 3.4849 4.4727
H 37 1.2347 4.0601 5.8141 4.8399 6.1987 6.5242
H 38 4.2100 2.6008 8.3333 7.4715 8.4157 9.2024
H 39 2.8292 4.6200 7.4070 6.4222 7.8169 8.0775
H 40 4.0130 4.0601 8.5255 7.5792 8.7922 9.2900
H 41 1.4158 5.7745 4.3433 3.3533 5.0104 4.8213
H 42 7.5041 8.9822 3.1995 4.1517 2.5121 3.1879
H 43 8.1660 9.2900 4.0130 4.9340 3.2380 4.0601
H 44 7.6458 8.4906 3.8121 4.6403 2.9083 4.0750
H 45 4.0841 4.6403 3.0633 2.9083 2.5120 4.0477
H 46 3.5191 3.7980 3.6200 3.2380 3.2380 4.6201
H 47 2.8442 4.1518 3.0633 2.5121 2.9082 4.0478
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7321 0.0000
C 15 1.0000 1.0001 0.0000
C 16 2.0000 3.6055 2.9999 0.0000
C 17 3.4641 3.0000 3.6056 4.0000 0.0000
C 18 3.0000 3.4641 3.6055 2.6457 1.7321 0.0000
C 19 3.0000 4.5826 4.0000 1.0001 4.5826 3.0000
C 20 3.6055 5.2915 4.5826 1.7321 5.5678 4.0000
C 21 5.2915 7.0001 6.2450 3.4642 7.2112 5.5678
C 22 6.2450 7.9373 7.2111 4.3590 7.9373 6.2450
C 23 5.1962 6.9283 6.0828 3.6056 7.5499 6.0000
C 24 7.0000 8.7178 7.9372 5.1962 8.8882 7.2111
C 25 6.0828 7.8103 6.9282 4.5826 8.5441 7.0000
C 26 6.9282 8.6603 7.8102 5.2915 9.1652 7.5498
C 27 2.6458 4.3590 3.4641 1.7321 5.5678 4.3589
C 28 5.1962 4.5826 5.2915 5.5677 1.7320 3.0000
C 29 3.4641 4.5826 4.3589 2.0000 3.4641 1.7320
C 30 6.5575 8.1854 7.5498 4.5826 7.8103 6.0828
H 31 2.6200 1.4158 2.2901 4.0130 1.7732 2.8292
H 32 0.6200 2.2901 1.4157 1.7732 4.0130 3.3533
H 33 2.2901 0.6200 1.4158 4.2100 3.3533 4.0130
H 34 1.4158 1.4158 0.6200 3.3532 4.2101 4.2100
H 35 3.6200 4.0131 4.2100 3.1407 1.8397 0.6200
H 36 3.3533 4.8213 4.3433 1.4158 4.4187 2.7431
H 37 4.6695 6.3988 5.5285 3.2070 7.1976 5.7153
H 38 7.5792 9.2900 8.5255 5.7415 9.3512 7.6540
H 39 6.1648 7.8744 6.9559 4.8213 8.8162 7.3297
H 40 7.4715 9.2024 8.3333 5.8809 9.7747 8.1660
H 41 2.8292 4.4727 3.5191 2.2901 5.9770 4.8708
H 42 4.9156 4.1339 4.9081 5.5055 1.5200 3.0634
H 43 5.7415 5.0104 5.7745 6.1809 2.2900 3.6200
H 44 5.5322 5.0675 5.7166 5.6972 2.1114 3.0634
H 45 3.8121 4.7390 4.6402 2.5558 3.1995 1.5200
H 46 4.0130 5.1928 4.9340 2.3716 4.0131 2.2901
H 47 3.1995 4.5067 4.1517 1.4956 3.8121 2.1114
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.0000 0.0000
C 21 2.6458 1.7321 0.0000
C 22 3.4641 2.6458 1.0000 0.0000
C 23 3.0000 2.0000 1.0000 1.7320 0.0000
C 24 4.3589 3.4641 1.7320 1.0000 2.0000 0.0000
C 25 4.0000 3.0000 1.7320 2.0000 1.0000 1.7320
C 26 4.5826 3.6055 2.0000 1.7320 1.7320 1.0000
C 27 2.0000 1.7320 3.0000 4.0000 2.6458 4.5826
C 28 6.0000 7.0000 8.5441 9.1652 9.0001 10.1489
C 29 1.7321 2.6458 4.0001 4.5826 4.5827 5.5678
C 30 3.6055 3.0000 1.7320 1.0000 2.6457 1.7320
H 31 4.8708 5.7415 7.4716 8.3334 7.5793 9.2024
H 32 2.7431 3.2070 4.8400 5.8142 4.6696 6.5242
H 33 5.1928 5.8809 7.5793 8.5255 7.4716 9.2900
H 34 4.3433 4.8212 6.4222 7.4070 6.1648 8.0774
H 35 3.3533 4.3433 5.8194 6.4222 6.3328 7.4070
H 36 0.6200 1.4158 2.8292 3.5191 3.3533 4.4726
H 37 2.7430 1.7732 1.4158 2.2901 0.6201 2.6200
H 38 4.8707 4.0130 2.2900 1.4157 2.6199 0.6200
H 39 4.3433 3.3533 2.2901 2.6200 1.4158 2.2901
H 40 5.1927 4.2100 2.6199 2.2900 2.2900 1.4158
H 41 2.6200 2.2901 3.3533 4.3433 2.8292 4.8212
H 42 6.0320 7.0274 8.6290 9.3023 9.0214 10.2729
H 43 6.6200 7.6200 9.1611 9.7747 9.6200 10.7603
H 44 6.0320 7.0274 8.5036 9.0685 9.0214 10.0616
H 45 2.3521 3.2567 4.5476 5.0676 5.1725 6.0625
H 46 1.8397 2.6008 3.7289 4.2029 4.4187 5.2004
H 47 1.1121 2.0404 3.4770 4.1340 4.0020 5.1006
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.0000 0.0000
C 27 3.4641 4.3589 0.0000
C 28 10.0000 10.5357 7.2111 0.0000
C 29 5.5678 6.0000 3.6056 4.5826 0.0000
C 30 3.0000 2.6457 4.5826 8.8882 4.3590 0.0000
H 31 8.5255 9.2900 5.1928 3.2069 4.3433 8.4158
H 32 5.5286 6.3988 2.0699 5.7415 3.5191 6.1988
H 33 8.3334 9.2024 4.8708 4.8212 5.1927 8.7923
H 34 6.9559 7.8743 3.5191 5.8809 4.8707 7.8169
H 35 7.3297 7.8169 4.8708 2.7431 1.8396 6.1648
H 36 4.3433 4.8212 2.6200 5.7153 1.2347 3.4849
H 37 1.4158 2.2901 2.0698 8.7066 4.4187 3.1408
H 38 2.2900 1.4158 5.1927 10.5567 5.9770 1.8396
H 39 0.6200 1.4158 3.5191 10.3240 5.9770 3.6200
H 40 1.4157 0.6200 4.8707 11.1537 6.6200 3.1407
H 41 3.5191 4.4726 0.6200 7.6541 4.2101 5.0104
H 42 10.0193 10.6047 7.0878 0.6200 4.7390 9.0888
H 43 10.6200 11.1537 7.8144 0.6200 5.1927 9.4829
H 44 10.0192 10.5029 7.3846 0.6200 4.5067 8.7272
H 45 6.1504 6.5443 4.2047 4.1339 0.6200 4.7546
H 46 5.3763 5.7153 3.8242 5.0105 0.6201 3.8787
H 47 4.9942 5.4719 3.0148 5.0675 0.6200 4.0204
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 3.2400 0.0000
H 33 1.6200 2.8059 0.0000
H 34 2.8059 1.6199 1.6200 0.0000
H 35 3.2380 3.9665 4.5380 4.8185 0.0000
H 36 4.9340 3.1864 5.4400 4.7432 3.0000 0.0000
H 37 7.1151 4.1223 6.9282 5.5843 6.0953 3.1864
H 38 9.7341 7.1151 9.8680 8.6783 7.8143 4.9339
H 39 8.6784 5.5844 8.3705 6.9282 7.6953 4.7432
H 40 9.8680 6.9282 9.7341 8.3704 8.4364 5.4399
H 41 5.4400 2.2146 4.9340 3.4641 5.4053 3.2400
H 42 2.7290 5.4888 4.3206 5.4780 2.9283 5.8065
H 43 3.6055 6.3006 5.1927 6.3493 3.3533 6.3328
H 44 3.7269 6.0473 5.3469 6.3190 2.6913 5.6906
H 45 4.3107 3.9474 5.3312 5.1886 1.4244 1.8414
H 46 4.9592 4.0131 5.8050 5.4271 2.2901 1.2347
H 47 4.4626 3.1552 5.1259 4.6147 2.3470 0.6534
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 3.2400 0.0000
H 39 1.6200 2.8059 0.0000
H 40 2.8059 1.6200 1.6199 0.0000
H 41 2.2146 5.4399 3.4641 4.9339 0.0000
H 42 8.6904 10.7071 10.3104 11.2189 7.4937 0.0000
H 43 9.3254 11.1630 10.9432 11.7719 8.2482 0.8768
H 44 8.7667 10.4410 10.3747 11.1227 7.8602 1.2399
H 45 5.0277 6.4404 6.5741 7.1636 4.8031 4.3510
H 46 4.3379 5.5677 5.8321 6.3328 4.4422 5.2181
H 47 3.8131 5.5443 5.3852 6.0910 3.6260 5.1724
H 43 H 44 H 45 H 46 H 47
-------------------------------------------------------
H 43 0.0000
H 44 0.8768 0.0000
H 45 4.7315 4.0019 0.0000
H 46 5.6083 4.8733 0.8769 0.0000
H 47 5.6841 5.0373 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4372025905
O 2 -0.4365247423
O 3 -0.4643678245
O 4 -0.5017562299
O 5 -0.2448375457
N 6 -0.2008583811
N 7 -0.2008580737
N 8 -0.1907496049
C 9 0.0342319514
C 10 0.1383492737
C 11 0.1036752912
C 12 -0.0501907196
C 13 -0.0186545469
C 14 -0.0609544593
C 15 -0.0582476640
C 16 0.2269865391
C 17 0.3425743241
C 18 0.0987316079
C 19 0.0623433254
C 20 0.2270159116
C 21 0.1476499043
C 22 0.0939651910
C 23 -0.0179782923
C 24 -0.0407705921
C 25 -0.0582084850
C 26 -0.0603151794
C 27 0.1235727330
C 28 0.0819960967
C 29 0.0779680025
C 30 0.1028428824
H 31 0.0624803867
H 32 0.0654396232
H 33 0.0617788945
H 34 0.0618714882
H 35 0.1031481626
H 36 0.0724681704
H 37 0.0654601054
H 38 0.0631503196
H 39 0.0618719554
H 40 0.0617978907
H 41 0.1049169955
H 42 0.0660980719
H 43 0.0660980719
H 44 0.0660980719
H 45 0.0659645630
H 46 0.0659645630
H 47 0.0659645630
BOND ANGLES
16 1 10 Car O3 Car 119.999
1 10 13 O3 Car Car 120.001
10 1 16 Car O3 Car 119.999
1 16 19 O3 Car Car 120.001
21 2 20 Car O3 Car 120.001
20 2 21 Car O3 Car 120.001
2 21 22 O3 Car Car 120.001
2 21 23 O3 Car Car 119.998
28 3 17 C3 O3 C2 120.001
17 3 28 C2 O3 C3 120.001
3 28 42 O3 C3 HC 90.001
3 28 43 O3 C3 HC 179.974
3 28 44 O3 C3 HC 89.999
29 4 18 C3 O2 C2 119.999
4 18 35 O2 C2 HC 120.001
18 4 29 C2 O2 C3 119.999
4 29 45 O2 C3 HC 89.999
4 29 46 O2 C3 HC 179.974
4 29 47 O2 C3 HC 90.001
27 6 16 Car Nar Car 119.998
6 16 19 Nar Car Car 119.998
16 6 27 Car Nar Car 119.998
6 27 41 Nar Car HC 119.998
27 7 20 Car Nar Car 120.001
20 7 27 Car Nar Car 120.001
7 27 41 Nar Car HC 120.001
11 9 10 C2 Car Car 120.001
9 10 13 Car Car Car 120.001
12 9 10 Car Car Car 120.001
9 10 13 Car Car Car 120.001
10 9 11 Car Car C2 120.001
9 11 17 Car C2 C2 119.998
9 11 18 Car C2 C2 120.001
12 9 11 Car Car C2 119.998
9 11 17 Car C2 C2 119.998
9 11 18 Car C2 C2 120.001
10 9 12 Car Car Car 120.001
9 12 14 Car Car Car 119.998
9 12 31 Car Car HC 120.000
11 9 12 C2 Car Car 119.998
9 12 14 Car Car Car 119.998
9 12 31 Car Car HC 120.000
18 11 17 C2 C2 C2 120.001
17 11 18 C2 C2 C2 120.001
11 18 35 C2 C2 HC 120.001
31 12 14 HC Car Car 120.002
12 14 15 Car Car Car 119.998
12 14 33 Car Car HC 120.002
14 12 31 Car Car HC 120.002
32 13 15 HC Car Car 119.998
13 15 34 Car Car HC 120.001
15 13 32 Car Car HC 119.998
33 14 15 HC Car Car 120.000
14 15 34 Car Car HC 119.998
15 14 33 Car Car HC 120.000
36 19 20 HC Car Car 120.001
20 19 36 Car Car HC 120.001
23 21 22 Car Car Car 120.001
21 22 24 Car Car Car 119.999
21 22 30 Car Car C1 120.001
22 21 23 Car Car Car 120.001
21 23 25 Car Car Car 120.001
21 23 37 Car Car HC 119.997
30 22 24 C1 Car Car 120.001
22 24 26 Car Car Car 120.001
22 24 38 Car Car HC 119.998
24 22 30 Car Car C1 120.001
37 23 25 HC Car Car 120.002
23 25 26 Car Car Car 119.999
23 25 39 Car Car HC 120.001
25 23 37 Car Car HC 120.002
38 24 26 HC Car Car 120.002
24 26 40 Car Car HC 120.002
26 24 38 Car Car HC 120.002
39 25 26 HC Car Car 120.001
25 26 40 Car Car HC 119.998
26 25 39 Car Car HC 120.001
43 28 42 HC C3 HC 90.000
44 28 42 HC C3 HC 179.974
42 28 43 HC C3 HC 90.000
44 28 43 HC C3 HC 90.000
42 28 44 HC C3 HC 179.974
43 28 44 HC C3 HC 90.000
46 29 45 HC C3 HC 90.005
47 29 45 HC C3 HC 179.974
45 29 46 HC C3 HC 90.005
47 29 46 HC C3 HC 89.995
45 29 47 HC C3 HC 179.974
46 29 47 HC C3 HC 89.995
TORSION ANGLES
16 1 10 9 179.974
16 1 10 13 0.026
10 1 16 6 0.026
10 1 16 19 179.974
21 2 20 7 0.026
21 2 20 19 179.974
20 2 21 22 179.974
20 2 21 23 0.026
28 3 17 5 0.026
28 3 17 11 179.974
17 3 28 42 0.026
17 3 28 43 179.974
17 3 28 44 179.974
29 4 18 11 179.974
29 4 18 35 0.026
18 4 29 45 0.026
18 4 29 46 179.974
18 4 29 47 179.974
27 6 16 1 179.974
27 6 16 19 0.026
16 6 27 7 0.026
16 6 27 41 179.974
27 7 20 2 179.974
27 7 20 19 0.026
20 7 27 6 0.026
20 7 27 41 179.974
11 9 10 1 0.026
11 9 10 13 179.974
12 9 10 1 179.974
12 9 10 13 0.026
10 9 11 17 179.974
10 9 11 18 0.026
12 9 11 17 0.026
12 9 11 18 179.974
10 9 12 14 0.026
10 9 12 31 179.974
11 9 12 14 179.974
11 9 12 31 0.026
1 10 13 15 179.974
1 10 13 32 0.026
9 10 13 15 0.026
9 10 13 32 179.974
9 11 17 3 179.974
9 11 17 5 0.026
18 11 17 3 0.026
18 11 17 5 179.974
9 11 18 4 0.026
9 11 18 35 179.974
17 11 18 4 179.974
17 11 18 35 0.026
9 12 14 15 0.026
9 12 14 33 179.974
31 12 14 15 179.974
31 12 14 33 0.026
10 13 15 14 0.026
10 13 15 34 179.974
32 13 15 14 179.974
32 13 15 34 0.026
12 14 15 13 0.026
12 14 15 34 179.974
33 14 15 13 179.974
33 14 15 34 0.026
1 16 19 20 179.974
1 16 19 36 0.026
6 16 19 20 0.026
6 16 19 36 179.974
16 19 20 2 179.974
16 19 20 7 0.026
36 19 20 2 0.026
36 19 20 7 179.974
2 21 22 24 179.974
2 21 22 30 0.026
23 21 22 24 0.026
23 21 22 30 179.974
2 21 23 25 179.974
2 21 23 37 0.026
22 21 23 25 0.026
22 21 23 37 179.974
21 22 24 26 0.026
21 22 24 38 179.974
30 22 24 26 179.974
30 22 24 38 0.026
21 22 30 8 180.000
24 22 30 8 180.000
21 23 25 26 0.026
21 23 25 39 179.974
37 23 25 26 179.974
37 23 25 39 0.026
22 24 26 25 0.026
22 24 26 40 179.974
38 24 26 25 179.974
38 24 26 40 0.026
23 25 26 24 0.026
23 25 26 40 179.974
39 25 26 24 179.974
39 25 26 40 0.026
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