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Tebuconazole |
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ID: API-28643 CAS:107534-96-3 Supplier:APIchem SMILES:Clc1ccc(CCC(O)(C(C)(C)C)Cn2ncnc2)cc1 ChemMol.com FORMULA: C16H22ClN3O
MASS: 307.8184
EXACT MASS: 307.1451400
INTERATOMIC DISTANCES
Cl 1 O 2 N 3 N 4 N 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
O 2 5.5016 0.0000
N 3 5.2031 2.6457 0.0000
N 4 5.6400 3.6269 1.0001 0.0000
N 5 4.0760 3.7472 1.6181 1.6180 0.0000
C 6 5.5678 1.0000 1.7320 2.6768 3.0609 0.0000
C 7 6.5574 1.4142 2.3942 3.1790 3.9072 1.0000
C 8 4.5826 1.4142 1.5060 2.4948 2.3391 1.0000
C 9 5.8079 2.0000 1.0000 1.7821 2.5876 1.0000
C 10 7.5498 2.2361 3.2348 3.8791 4.8129 2.0000
C 11 6.5014 1.0000 3.1196 4.0119 4.4653 1.4142
C 12 6.7625 2.2361 1.9318 2.4733 3.5487 1.4142
C 13 4.0000 1.5060 2.4495 3.4020 2.8642 1.7320
C 14 3.0000 2.5036 2.8754 3.6922 2.7030 2.6457
C 15 4.2048 2.7475 1.0000 1.6181 1.0000 2.0886
C 16 2.6457 3.1623 2.6084 3.2158 1.9175 3.0000
C 17 2.6457 3.0880 3.8730 4.6886 3.6108 3.4641
C 18 5.0345 4.1840 1.6181 1.0000 1.0000 3.3318
C 19 1.7320 4.1231 3.4745 3.9243 2.4040 4.0000
C 20 1.7320 4.0664 4.5020 5.2001 3.8911 4.3589
C 21 1.0000 4.5020 4.3363 4.8734 3.3928 4.5826
H 22 4.0630 1.9934 1.4738 2.3631 1.8409 1.5967
H 23 4.8385 1.8413 0.8898 1.8856 1.9812 1.0812
H 24 6.2147 2.5914 1.0812 1.4934 2.6728 1.5968
H 25 6.3586 1.9885 1.5967 2.2511 3.2017 1.0813
H 26 6.1690 2.0358 1.3426 2.0144 2.9498 1.0698
H 27 7.6458 2.5738 2.9981 3.5126 4.6120 2.0939
H 28 8.1660 2.8044 3.7950 4.3721 5.3911 2.6200
H 29 7.5040 2.0358 3.5649 4.3041 5.0819 2.0939
H 30 7.1213 1.6200 3.5256 4.3501 4.9598 1.9038
H 31 6.5436 1.1766 3.6354 4.5621 4.8827 1.9038
H 32 5.8815 0.3800 2.7933 3.7465 4.0059 1.0698
H 33 6.9592 2.8044 1.8699 2.1560 3.4555 1.9038
H 34 7.3605 2.5738 2.5358 2.9908 4.1538 1.9038
H 35 4.5875 0.9207 2.5785 3.5730 3.2923 1.4155
H 36 3.9399 1.6769 3.0676 4.0220 3.4182 2.1829
H 37 4.9829 0.6200 2.8292 3.8292 3.6818 1.4158
H 38 3.8379 2.4193 1.4537 2.2160 1.4537 1.9696
H 39 3.1408 3.0981 2.0626 2.6055 1.3217 2.7431
H 40 3.1407 2.9743 4.1871 5.0643 4.1125 3.5191
H 41 5.2898 4.8029 2.2161 1.4537 1.4537 3.9408
H 42 1.8397 4.5759 3.5761 3.8709 2.2701 4.3433
H 43 1.8396 4.4929 5.1055 5.8174 4.5076 4.8707
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.0000 0.0000
C 9 1.4142 1.4142 0.0000
C 10 1.0000 3.0000 2.2361 0.0000
C 11 1.0000 2.2361 2.2361 1.4142 0.0000
C 12 1.0000 2.2361 1.0000 1.4142 2.0000 0.0000
C 13 2.6457 1.0000 2.3942 3.6055 2.5036 3.1196
C 14 3.6055 1.7320 3.1196 4.5826 3.5026 3.9664
C 15 2.9869 1.3428 1.7820 3.9345 3.4797 2.7812
C 16 4.0000 2.0000 3.1623 5.0000 4.1231 4.1231
C 17 4.3589 2.6457 4.0576 5.2915 4.0664 4.8439
C 18 3.9998 2.8642 2.5877 4.7849 4.7332 3.4049
C 19 5.0000 3.0000 4.1231 6.0000 5.0990 5.0990
C 20 5.2915 3.4641 4.8439 6.2450 5.0533 5.6977
C 21 5.5678 3.6055 4.8715 6.5574 5.5016 5.8079
H 22 2.5913 0.6200 1.7679 3.5889 2.8529 2.7001
H 23 1.9884 0.6200 0.9736 2.9561 2.4849 1.9320
H 24 1.7680 1.9935 0.6201 2.3879 2.7002 0.9800
H 25 0.9737 1.8413 0.6200 1.6513 1.9320 0.4040
H 26 1.1766 1.7042 0.3800 1.9038 2.0939 0.6200
H 27 1.1766 3.0634 2.0358 0.6200 1.9038 1.0698
H 28 1.6200 3.6200 2.8044 0.6200 1.9038 1.9038
H 29 1.1766 3.0634 2.5738 0.6200 1.0698 1.9038
H 30 1.1766 2.8044 2.5738 1.0698 0.6200 2.0939
H 31 1.6200 2.5738 2.8044 1.9038 0.6200 2.6200
H 32 1.1766 1.7042 2.0358 1.9038 0.6200 2.0939
H 33 1.6200 2.5738 1.1766 1.9038 2.6200 0.6200
H 34 1.1766 2.8044 1.6200 1.0698 2.0939 0.6200
H 35 2.1997 1.0812 2.2715 3.1102 1.9190 2.8275
H 36 2.9967 1.5968 2.9527 3.8982 2.6509 3.5963
H 37 2.0194 1.3894 2.3716 2.8552 1.5679 2.7746
H 38 2.9490 1.0307 1.9763 3.9387 3.2665 2.9534
H 39 3.7289 1.7733 2.7296 4.7206 3.9973 3.7189
H 40 4.3317 2.8291 4.2334 5.2100 3.9021 4.9297
H 41 4.5751 3.4825 3.1610 5.3229 5.3357 3.9235
H 42 5.3371 3.3533 4.3348 6.3328 5.5280 5.3301
H 43 5.7744 4.0130 5.4094 6.7055 5.4595 6.2355
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 1.9791 2.0875 0.0000
C 16 1.7320 1.0000 1.6385 0.0000
C 17 1.7320 1.0000 3.0776 1.7320 0.0000
C 18 3.5966 3.6108 1.6181 2.8998 4.5574 0.0000
C 19 2.6457 1.7320 2.4750 1.0000 2.0000 3.3928
C 20 2.6457 1.7320 3.5934 2.0000 1.0000 4.8860
C 21 3.0000 2.0000 3.3525 1.7320 1.7320 4.3867
H 22 1.0813 1.4156 0.9030 1.4332 2.4059 2.5172
H 23 1.5968 2.1829 1.0101 2.1944 3.1512 2.3435
H 24 2.9878 3.6539 2.0508 3.5808 4.6156 2.4336
H 25 2.7471 3.5732 2.3986 3.7192 4.4636 3.1347
H 26 2.6488 3.4317 2.1616 3.5248 4.3461 2.8847
H 27 3.8024 4.7390 3.8091 5.0383 5.5256 4.4642
H 28 4.2100 5.1927 4.5334 5.6200 5.8808 5.3082
H 29 3.5086 4.5067 4.1498 5.0383 5.1222 5.1605
H 30 3.1229 4.1222 3.9924 4.7270 4.6776 5.1424
H 31 2.6112 3.5803 3.8843 4.3156 4.0016 5.2325
H 32 1.8848 2.8831 3.0076 3.5248 3.4584 4.3739
H 33 3.5256 4.2930 2.8291 4.3156 5.2188 3.1411
H 34 3.6354 4.5229 3.4009 4.7270 5.3673 3.9540
H 35 0.6200 1.5967 2.3362 2.3451 2.1829 3.9186
H 36 0.6200 1.0812 2.5756 2.0295 1.4155 4.1930
H 37 1.0605 2.0127 2.7056 2.7898 2.4990 4.2536
H 38 1.4132 1.4766 0.6199 1.1952 2.4728 2.2160
H 39 1.8397 1.4158 1.0669 0.6201 2.2901 2.2889
H 40 1.8396 1.4157 3.4833 2.2900 0.6200 5.0264
H 41 4.1939 4.1457 2.2160 3.3652 5.0643 0.6200
H 42 3.1408 2.2901 2.5908 1.4158 2.6200 3.2039
H 43 3.1407 2.2900 4.2080 2.6199 1.4158 5.5037
C 19 C 20 C 21 H 22 H 23 H 24
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C 19 0.0000
C 20 1.7320 0.0000
C 21 1.0000 1.0000 0.0000
H 22 2.4267 3.1022 3.1102 0.0000
H 23 3.1671 3.8917 3.8982 0.7971 0.0000
H 24 4.4995 5.3599 5.3103 2.2581 1.4712 0.0000
H 25 4.6962 5.3052 5.4046 2.2963 1.5291 0.7971
H 26 4.4927 5.1622 5.2246 2.1148 1.3306 0.6064
H 27 6.0319 6.4445 6.6677 3.6057 2.8923 2.0307
H 28 6.6200 6.8428 7.1725 4.2079 3.5650 2.8816
H 29 6.0319 6.1022 6.5047 3.6780 3.1432 2.8370
H 30 5.7083 5.6675 6.1215 3.4243 2.9842 2.9416
H 31 5.2559 5.0013 5.5514 3.1665 2.9251 3.2982
H 32 4.4927 4.4407 4.8818 2.3067 2.0525 2.5882
H 33 5.2559 6.0196 6.0357 2.9414 2.1447 0.7889
H 34 5.7083 6.2489 6.3982 3.2981 2.5423 1.5238
H 35 3.2657 3.1512 3.5889 1.4515 1.6888 2.8905
H 36 2.8113 2.4059 2.9561 1.6889 2.2064 3.5596
H 37 3.7026 3.4887 3.9879 1.8467 1.9532 2.9881
H 38 2.1474 3.0492 2.9234 0.4263 1.0237 2.3869
H 39 1.4158 2.6200 2.2901 1.1541 1.7992 3.0847
H 40 2.6199 1.4158 2.2900 2.7169 3.3946 4.8225
H 41 3.7313 5.3147 4.7311 3.1187 2.9629 2.9437
H 42 0.6201 2.2901 1.4158 2.7467 3.4185 4.6413
H 43 2.2900 0.6200 1.4157 3.6870 4.4690 5.9400
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.2545 0.0000
H 27 1.4159 1.6640 0.0000
H 28 2.1987 2.4531 0.8768 0.0000
H 29 2.0537 2.2910 1.2400 0.8768 0.0000
H 30 2.1448 2.3532 1.6640 1.4142 0.5374 0.0000
H 31 2.5424 2.6924 2.4531 2.2910 1.4142 0.8768
H 32 1.9064 2.0000 2.2910 2.4531 1.6640 1.2400
H 33 0.8252 0.8768 1.4142 2.2910 2.4531 2.6924
H 34 1.0151 1.2400 0.5374 1.4142 1.6640 2.0000
H 35 2.4934 2.4498 3.3756 3.6980 2.9531 2.5386
H 36 3.2455 3.1756 4.1727 4.4781 3.7080 3.2627
H 37 2.4834 2.4853 3.1876 3.4179 2.6291 2.1791
H 38 2.5515 2.3453 3.9108 4.5546 4.0622 3.8290
H 39 3.3197 3.1047 4.6907 5.3371 4.8306 4.5759
H 40 4.5703 4.4845 5.5083 5.7744 4.9714 4.4929
H 41 3.6813 3.4364 4.9663 5.8247 5.7246 5.7291
H 42 4.9334 4.7128 6.3105 6.9508 6.4152 6.1260
H 43 5.8486 5.7168 6.9399 7.2920 6.5219 6.0642
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.8768 0.0000
H 33 3.2400 2.6924 0.0000
H 34 2.6924 2.3532 0.8768 0.0000
H 35 1.9925 1.2997 3.3099 3.2797 0.0000
H 36 2.6116 2.0440 4.0483 4.0684 0.7971 0.0000
H 37 1.5679 0.9679 3.3086 3.1604 0.4457 1.0837
H 38 3.5914 2.7291 3.1214 3.5656 1.8523 1.9864
H 39 4.2742 3.4333 3.8456 4.3348 2.3980 2.2860
H 40 3.7466 3.3219 5.3609 5.4094 2.1355 1.3413
H 41 5.8436 4.9884 3.6006 4.4438 4.5324 4.7824
H 42 5.7314 4.9354 5.4193 5.9480 3.7574 3.3700
H 43 5.3495 4.8586 6.5818 6.7713 3.5955 2.8161
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 2.2606 0.0000
H 39 2.8368 0.7831 0.0000
H 40 2.3570 2.8645 2.8059 0.0000
H 41 4.8719 2.7973 2.7753 5.5594 0.0000
H 42 4.2009 2.4020 1.6200 3.2400 3.4513 0.0000
H 43 3.8930 3.6554 3.2400 1.6200 5.9258 2.8059
H 43
-----------
H 43 0.0000
ATOMIC CHARGES
Cl 1 -0.0835412722
O 2 -0.3862170227
N 3 -0.2492531915
N 4 -0.1583276397
N 5 -0.2228316173
C 6 0.0906249151
C 7 -0.0071500324
C 8 -0.0177772917
C 9 0.0724835017
C 10 -0.0573894506
C 11 -0.0573894506
C 12 -0.0573894506
C 13 -0.0250049085
C 14 -0.0471778429
C 15 0.1143501254
C 16 -0.0571943223
C 17 -0.0571943223
C 18 0.1379468613
C 19 -0.0431311583
C 20 -0.0431311583
C 21 0.0409928451
H 22 0.0296738073
H 23 0.0296738073
H 24 0.0537926767
H 25 0.0537926767
H 26 0.0235797987
H 27 0.0235797987
H 28 0.0235797987
H 29 0.0235797987
H 30 0.0235797987
H 31 0.0235797987
H 32 0.0235797987
H 33 0.0235797987
H 34 0.0235797987
H 35 0.0314075414
H 36 0.0314075414
H 37 0.2102610752
H 38 0.1043522226
H 39 0.0620720277
H 40 0.0620720277
H 41 0.1065483267
H 42 0.0632149823
H 43 0.0632149823
BOND ANGLES
37 2 6 HO O3 C3 120.002
2 6 7 O3 C3 C3 90.000
2 6 8 O3 C3 C3 90.000
2 6 9 O3 C3 C3 179.974
6 2 37 C3 O3 HO 120.002
9 3 4 C3 Nar Nar 126.004
3 4 18 Nar Nar Car 108.004
15 3 4 Car Nar Nar 107.993
3 4 18 Nar Nar Car 108.004
4 3 9 Nar Nar C3 126.004
3 9 24 Nar C3 HC 79.992
3 9 25 Nar C3 HC 159.993
15 3 9 Car Nar C3 126.002
3 9 24 Nar C3 HC 79.992
3 9 25 Nar C3 HC 159.993
4 3 15 Nar Nar Car 107.993
3 15 38 Nar Car HC 125.997
9 3 15 C3 Nar Car 126.002
3 15 38 Nar Car HC 125.997
18 5 15 Car Nar Car 108.003
5 15 38 Nar Car HC 126.003
15 5 18 Car Nar Car 108.003
5 18 41 Nar Car HC 125.997
8 6 7 C3 C3 C3 179.974
6 7 10 C3 C3 C3 179.974
6 7 11 C3 C3 C3 90.000
6 7 12 C3 C3 C3 90.000
9 6 7 C3 C3 C3 90.000
6 7 10 C3 C3 C3 179.974
6 7 11 C3 C3 C3 90.000
6 7 12 C3 C3 C3 90.000
7 6 8 C3 C3 C3 179.974
6 8 13 C3 C3 C3 120.001
6 8 22 C3 C3 HC 159.996
6 8 23 C3 C3 HC 79.997
9 6 8 C3 C3 C3 90.000
6 8 13 C3 C3 C3 120.001
6 8 22 C3 C3 HC 159.996
6 8 23 C3 C3 HC 79.997
7 6 9 C3 C3 C3 90.000
6 9 24 C3 C3 HC 160.007
6 9 25 C3 C3 HC 80.006
8 6 9 C3 C3 C3 90.000
6 9 24 C3 C3 HC 160.007
6 9 25 C3 C3 HC 80.006
11 7 10 C3 C3 C3 90.000
7 10 27 C3 C3 HC 90.000
7 10 28 C3 C3 HC 179.974
7 10 29 C3 C3 HC 90.000
12 7 10 C3 C3 C3 90.000
7 10 27 C3 C3 HC 90.000
7 10 28 C3 C3 HC 179.974
7 10 29 C3 C3 HC 90.000
10 7 11 C3 C3 C3 90.000
7 11 30 C3 C3 HC 90.000
7 11 31 C3 C3 HC 179.974
7 11 32 C3 C3 HC 90.000
12 7 11 C3 C3 C3 179.974
7 11 30 C3 C3 HC 90.000
7 11 31 C3 C3 HC 179.974
7 11 32 C3 C3 HC 90.000
10 7 12 C3 C3 C3 90.000
7 12 26 C3 C3 HC 90.000
7 12 33 C3 C3 HC 179.974
7 12 34 C3 C3 HC 90.000
11 7 12 C3 C3 C3 179.974
7 12 26 C3 C3 HC 90.000
7 12 33 C3 C3 HC 179.974
7 12 34 C3 C3 HC 90.000
22 8 13 HC C3 C3 80.004
8 13 14 C3 C3 Car 120.001
8 13 35 C3 C3 HC 79.995
8 13 36 C3 C3 HC 160.002
23 8 13 HC C3 C3 160.002
8 13 14 C3 C3 Car 120.001
8 13 35 C3 C3 HC 79.995
8 13 36 C3 C3 HC 160.002
13 8 22 C3 C3 HC 80.004
23 8 22 HC C3 HC 79.999
13 8 23 C3 C3 HC 160.002
22 8 23 HC C3 HC 79.999
25 9 24 HC C3 HC 80.001
24 9 25 HC C3 HC 80.001
28 10 27 HC C3 HC 90.000
29 10 27 HC C3 HC 179.974
27 10 28 HC C3 HC 90.000
29 10 28 HC C3 HC 90.000
27 10 29 HC C3 HC 179.974
28 10 29 HC C3 HC 90.000
31 11 30 HC C3 HC 90.000
32 11 30 HC C3 HC 179.974
30 11 31 HC C3 HC 90.000
32 11 31 HC C3 HC 90.000
30 11 32 HC C3 HC 179.974
31 11 32 HC C3 HC 90.000
33 12 26 HC C3 HC 90.000
34 12 26 HC C3 HC 179.974
26 12 33 HC C3 HC 90.000
34 12 33 HC C3 HC 90.000
26 12 34 HC C3 HC 179.974
33 12 34 HC C3 HC 90.000
35 13 14 HC C3 Car 160.004
13 14 16 C3 Car Car 120.001
13 14 17 C3 Car Car 120.001
36 13 14 HC C3 Car 79.997
13 14 16 C3 Car Car 120.001
13 14 17 C3 Car Car 120.001
14 13 35 Car C3 HC 160.004
36 13 35 HC C3 HC 80.007
14 13 36 Car C3 HC 79.997
35 13 36 HC C3 HC 80.007
17 14 16 Car Car Car 119.999
14 16 19 Car Car Car 120.001
14 16 39 Car Car HC 120.002
16 14 17 Car Car Car 119.999
14 17 20 Car Car Car 120.001
14 17 40 Car Car HC 119.998
39 16 19 HC Car Car 119.997
16 19 21 Car Car Car 120.001
16 19 42 Car Car HC 119.997
19 16 39 Car Car HC 119.997
40 17 20 HC Car Car 120.002
17 20 21 Car Car Car 120.001
17 20 43 Car Car HC 120.002
20 17 40 Car Car HC 120.002
42 19 21 HC Car Car 120.002
21 19 42 Car Car HC 120.002
43 20 21 HC Car Car 119.998
21 20 43 Car Car HC 119.998
TORSION ANGLES
37 2 6 7 179.974
37 2 6 8 0.026
37 2 6 9 180.000
9 3 4 18 179.974
15 3 4 18 0.026
4 3 9 6 179.974
4 3 9 24 0.026
4 3 9 25 0.026
15 3 9 6 0.026
15 3 9 24 179.974
15 3 9 25 179.974
4 3 15 5 0.026
4 3 15 38 179.974
9 3 15 5 179.974
9 3 15 38 0.026
3 4 18 5 0.026
3 4 18 41 179.974
18 5 15 3 0.026
18 5 15 38 179.974
15 5 18 4 0.026
15 5 18 41 179.974
2 6 7 10 180.000
2 6 7 11 0.026
2 6 7 12 179.974
8 6 7 10 180.000
8 6 7 11 180.000
8 6 7 12 180.000
9 6 7 10 180.000
9 6 7 11 179.974
9 6 7 12 0.026
2 6 8 13 0.026
2 6 8 22 179.974
2 6 8 23 179.974
7 6 8 13 180.000
7 6 8 22 180.000
7 6 8 23 180.000
9 6 8 13 179.974
9 6 8 22 0.026
9 6 8 23 0.026
2 6 9 3 180.000
2 6 9 24 180.000
2 6 9 25 180.000
7 6 9 3 179.974
7 6 9 24 0.026
7 6 9 25 0.026
8 6 9 3 0.026
8 6 9 24 179.974
8 6 9 25 179.974
6 7 10 27 180.000
6 7 10 28 180.000
6 7 10 29 180.000
11 7 10 27 179.974
11 7 10 28 180.000
11 7 10 29 0.026
12 7 10 27 0.026
12 7 10 28 180.000
12 7 10 29 179.974
6 7 11 30 179.974
6 7 11 31 180.000
6 7 11 32 0.026
10 7 11 30 0.026
10 7 11 31 180.000
10 7 11 32 179.974
12 7 11 30 180.000
12 7 11 31 180.000
12 7 11 32 180.000
6 7 12 26 0.026
6 7 12 33 180.000
6 7 12 34 179.974
10 7 12 26 179.974
10 7 12 33 180.000
10 7 12 34 0.026
11 7 12 26 180.000
11 7 12 33 180.000
11 7 12 34 180.000
6 8 13 14 179.974
6 8 13 35 0.026
6 8 13 36 0.026
22 8 13 14 0.026
22 8 13 35 179.974
22 8 13 36 179.974
23 8 13 14 0.026
23 8 13 35 179.974
23 8 13 36 179.974
8 13 14 16 0.026
8 13 14 17 179.974
35 13 14 16 179.974
35 13 14 17 0.026
36 13 14 16 179.974
36 13 14 17 0.026
13 14 16 19 179.974
13 14 16 39 0.026
17 14 16 19 0.026
17 14 16 39 179.974
13 14 17 20 179.974
13 14 17 40 0.026
16 14 17 20 0.026
16 14 17 40 179.974
14 16 19 21 0.026
14 16 19 42 179.974
39 16 19 21 179.974
39 16 19 42 0.026
14 17 20 21 0.026
14 17 20 43 179.974
40 17 20 21 179.974
40 17 20 43 0.026
16 19 21 1 179.974
16 19 21 20 0.026
42 19 21 1 0.026
42 19 21 20 179.974
17 20 21 1 179.974
17 20 21 19 0.026
43 20 21 1 0.026
43 20 21 19 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
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