3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-1.6998 1.1029 1.6773 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 -2.1153 1.0324 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5793 -2.8198 1.1888 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1476 1.1986 0.9371 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4087 2.4610 1.2740 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 0.8857 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 0.2023 -0.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0383 3.4066 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0282 1.4244 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 -0.5754 -1.5558 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 -1.1232 -1.5497 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 -0.6131 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1996 -0.9731 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 0.2558 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 0.2586 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2689 -0.2129 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 -2.0790 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5762 -0.5585 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7450 -2.4246 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 -0.9026 -2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 -1.6645 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 1.5808 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 1.1982 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 2.0872 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 0.6445 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9137 -3.2891 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3324 -0.7478 -3.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1376 -1.9500 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7281 -0.2607 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0591 2.1487 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1623 1.7246 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4668 0.4867 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9512 3.7638 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 21 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 15 1 0 0 0 0
6 23 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 24 1 0 0 0 0
8 33 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 20 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 25 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
22 24 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
4.2 InChl
InChI=1S/C13H9Cl2F3N2O4/c1-20-12(24-13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)
4.3 InChlKey
YXIIPOGUBVYZIW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)OCC(=O)O)Cl)OC(F)F
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
