3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-0.7726 -1.2510 -1.7851 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -3.4906 -0.2221 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -3.6847 0.0051 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 -2.6245 1.5074 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 -1.5735 0.9372 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4841 2.9634 0.3420 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8735 2.1633 -0.6766 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 -2.3737 -0.0810 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 1.2698 0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 1.9222 1.6608 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0779 1.6202 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2893 0.5295 -1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6022 1.7696 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6218 1.3431 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9611 2.5015 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0237 -0.7180 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 1.6675 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 -1.5648 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 1.1447 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 -2.8283 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 0.7056 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1108 -0.6542 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 1.6547 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9812 1.2439 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 -1.0649 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2724 -0.1158 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5835 -0.5549 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 0.4164 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 2.4549 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6168 0.8896 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0390 0.6745 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7484 2.2825 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 3.4776 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 2.6753 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9518 2.0503 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7683 -1.0458 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 0.4166 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6178 2.1063 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3195 -0.6554 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4932 -1.5170 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9625 0.1631 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 20 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10-/m1/s1
4.3 InChlKey
ZFHGXWPMULPQSE-SZGBIDFHSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F
4.5 lsomeric SMILES
CC1=C(C(=C(C(=C1F)F)COC(=O)[C@H]2[C@H](C2(C)C)/C=C(/C(F)(F)F)\Cl)F)F
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
