3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-3.3415 -2.6263 -1.3540 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9816 -3.6008 1.3579 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3284 -0.2465 0.0988 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5673 1.8032 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 3.6009 0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 -1.2281 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 4.3277 -1.5823 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 1.0396 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6587 0.0679 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8687 1.4009 0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1059 0.8005 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2873 1.6730 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 -1.1186 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 2.4021 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 -2.3102 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 2.6951 0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8186 1.9138 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3601 3.6107 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 0.6933 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 2.4034 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 -0.0376 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 1.6725 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1877 0.4520 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 -2.2330 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 -2.4802 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4562 -2.9640 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 -3.4931 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 -3.9768 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5459 -4.2413 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 -0.1035 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4147 1.4355 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6638 1.7286 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4618 0.0614 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3757 0.4453 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6885 2.6908 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 1.7301 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7103 1.0986 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 -1.0156 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 3.2739 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 0.3148 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9891 3.3534 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0812 2.0534 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7401 -1.9251 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5121 -2.7585 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 -3.7015 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0256 -4.5585 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1059 -5.0291 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 14 2 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 18 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 38 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3
4.3 InChlKey
QQODLKZGRKWIFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
