3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
5.5168 2.5552 0.4271 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6246 3.0962 1.3387 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6443 1.2770 1.9547 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 2.2210 0.5403 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2419 2.9661 -0.1499 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5040 -0.6492 -0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 -2.6010 -0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9649 -0.5129 0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 -2.4999 0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6753 -2.5613 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7004 -0.0698 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6060 1.2520 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 -1.9433 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 0.6577 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0601 0.3811 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 -1.9071 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2468 -0.2030 -2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1523 1.1187 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 -3.8605 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 0.3911 -2.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3323 2.0303 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 1.7372 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3220 -0.1240 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 -4.4802 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 2.6150 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4024 0.7537 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -3.7634 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2044 2.1233 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9511 0.7618 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0820 -0.0587 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 -0.7670 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1058 1.5742 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 -4.4055 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8979 0.2875 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5577 -1.1670 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 -5.4918 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7721 3.6813 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3985 0.3727 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7408 -4.2013 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 16 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 27 2 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
14 29 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 24 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 35 1 0 0 0 0
24 27 1 0 0 0 0
24 36 1 0 0 0 0
25 28 2 0 0 0 0
25 37 1 0 0 0 0
26 28 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
4.3 InChlKey
WYEHFWKAOXOVJD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(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
