3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-1.9797 1.2018 1.6390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3990 -3.1551 1.0758 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6408 -2.8770 1.2769 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3333 2.1297 0.9149 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3805 3.0431 1.2021 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0239 -0.7797 -0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6203 1.4304 -0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 2.0937 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6213 -0.0922 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 -0.3099 -1.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4472 -1.0835 -1.5118 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7879 -0.6560 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5344 -1.2570 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 0.3862 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6064 0.5873 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 -0.7328 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 -2.3613 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8760 -1.3129 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 -2.9414 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 -2.4173 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5174 -0.4887 -2.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 0.5825 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 1.8682 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 0.7843 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4468 2.4415 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5735 3.9161 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6333 0.1232 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7205 -3.8014 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2601 0.3113 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0025 -1.4570 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9940 -0.4641 -3.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 1.2232 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 0.8422 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8128 1.1326 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9135 2.2305 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9417 1.8507 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6237 4.2169 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0675 4.5195 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0951 4.1460 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 24 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
25 26 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
4.2 InChl
InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3
4.3 InChlKey
APTZNLHMIGJTEW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl
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
