3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-3.8570 3.9070 1.6608 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.9704 -1.4648 -0.1402 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5946 0.0706 1.6545 F 0 0 0 0 0 0 0 0 0 0 0 0
8.3452 -0.6691 -0.2474 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8610 1.4325 -0.0194 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 2.3167 -2.3457 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 2.6750 -1.0883 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 4.2047 -1.2884 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 -2.0243 0.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9154 1.3731 0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 -0.3336 -1.4212 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7023 -0.0323 -1.4182 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2201 -0.3003 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -0.9301 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8820 -0.5851 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 0.0566 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 -1.6443 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7715 0.7211 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 -2.2741 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8005 -2.6312 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9309 -0.4384 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4810 1.2889 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0255 -0.0978 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0176 1.1383 2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 2.2738 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6840 -0.3606 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 -2.7453 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9731 2.1231 2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 2.6908 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4096 0.1751 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5644 -2.4258 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1756 2.8579 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4308 -3.2006 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 -1.3540 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7933 -2.9040 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4234 -1.0573 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2896 -1.8323 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8584 -3.0566 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5274 -3.6829 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9072 -0.5598 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2815 0.9579 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4733 0.7059 2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 -3.8199 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6876 -2.4901 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 0.3734 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 -1.3676 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3711 -0.1064 -3.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1532 2.4371 3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 1.4804 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0555 -4.0366 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 -0.7460 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4564 -3.5159 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 -0.2188 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 37 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 30 1 0 0 0 0
6 32 1 0 0 0 0
7 32 1 0 0 0 0
8 32 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 23 2 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 21 2 0 0 0 0
17 20 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 30 1 0 0 0 0
24 28 2 0 0 0 0
24 42 1 0 0 0 0
25 29 2 0 0 0 0
25 32 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
33 35 1 0 0 0 0
33 50 1 0 0 0 0
34 36 2 0 0 0 0
34 51 1 0 0 0 0
35 37 2 0 0 0 0
35 52 1 0 0 0 0
36 37 1 0 0 0 0
36 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
4.2 InChl
InChI=1S/C25H16Cl2F6N2O2/c1-35-19(11-21(34-35)25(31,32)33)16-7-9-20(37-12-13-2-5-15(26)6-3-13)22(23(16)36)14-4-8-18(27)17(10-14)24(28,29)30/h2-11,36H,12H2,1H3
4.3 InChlKey
VSDFDVBYONIJLD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=CC(=N1)C(F)(F)F)C2=C(C(=C(C=C2)OCC3=CC=C(C=C3)Cl)C4=CC(=C(C=C4)Cl)C(F)(F)F)O
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
