3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
2.8541 1.5514 2.3799 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.6450 -2.0705 -1.0718 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.8630 -3.7547 -0.3438 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 1.8057 -0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1181 3.7569 -1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -2.9444 0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4253 2.9930 1.6899 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 3.6965 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 2.1970 0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0110 2.9134 -0.9599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9455 4.4112 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 4.4257 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 1.4269 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4839 2.8867 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 1.0822 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 1.6969 -0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0596 0.3134 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 0.2364 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3351 -0.9224 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8929 0.8118 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 2.4195 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 -1.6596 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0015 0.0746 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 -0.6914 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9490 -0.1844 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2768 -1.1612 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3687 -2.0398 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3058 -1.5329 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5155 -2.4606 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2769 -3.0777 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 -3.1511 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 -3.1394 1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 -3.2864 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 -3.2745 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 -3.3481 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0775 1.7368 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 2.8871 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 3.9336 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6359 4.4701 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7164 5.4350 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 4.6779 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 3.8423 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 5.3595 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 1.0869 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8105 2.1288 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 -1.3303 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 1.7753 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 -0.3687 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6451 -2.6216 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6429 0.4759 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5747 0.5276 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1987 -1.8608 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7317 -3.1231 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 -3.0822 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6140 -3.3472 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -3.3231 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 -3.4542 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 26 1 0 0 0 0
3 29 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 27 1 0 0 0 0
6 30 1 0 0 0 0
7 21 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 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 2 0 0 0 0
13 44 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
22 26 2 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 35 2 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3/b22-15-
4.3 InChlKey
YXWCBRDRVXHABN-JCMHNJIXSA-N
4.4 Canonical SMILES
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C
4.5 lsomeric SMILES
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)/C=C(/C4=CC=C(C=C4)Cl)\Cl)C
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
