3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
7.9509 -2.2501 -1.5847 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 3.2829 1.9617 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8027 0.7487 1.6887 F 0 0 0 0 0 0 0 0 0 0 0 0
8.4745 -1.2826 1.3011 F 0 0 0 0 0 0 0 0 0 0 0 0
8.9119 0.2919 -0.1248 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4736 2.3040 -0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 -0.1340 -1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6490 -2.0760 -1.0084 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.7682 -2.9160 1.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1424 0.6909 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9777 1.4717 0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8989 -1.0569 -0.8453 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.5165 -2.4349 1.5283 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2825 0.0014 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 1.6848 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6442 -0.4588 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 2.1011 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5045 0.2317 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2784 1.1886 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0922 2.5989 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 0.9786 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9377 -1.0233 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2004 -0.9191 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 2.8072 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4564 1.1868 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 0.0909 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5618 -1.3792 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8224 0.6002 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 -1.6095 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2426 1.1653 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9347 -0.1823 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0449 0.0391 -1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7930 -2.1829 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 -3.5589 2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5567 0.9517 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6335 0.2590 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2807 1.3445 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2937 -1.1532 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 3.5203 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 0.6403 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4038 0.1321 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 2.0231 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2606 -2.3237 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3735 2.0159 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8141 -0.0550 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7328 -1.8578 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3899 -3.2740 3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8955 -4.3943 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 -3.8484 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
3 31 1 0 0 0 0
4 31 1 0 0 0 0
5 31 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 28 2 0 0 0 0
8 12 1 0 0 0 0
9 33 2 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
11 42 1 0 0 0 0
12 22 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 46 1 0 0 0 0
14 18 2 0 0 0 0
14 23 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 27 2 0 0 0 0
16 31 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 35 1 0 0 0 0
19 26 2 0 0 0 0
19 30 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 36 1 0 0 0 0
22 26 1 0 0 0 0
22 33 1 0 0 0 0
23 29 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 29 1 0 0 0 0
29 43 1 0 0 0 0
30 32 2 0 0 0 0
30 44 1 0 0 0 0
32 45 1 0 0 0 0
34 47 1 0 0 0 0
34 48 1 0 0 0 0
34 49 1 0 0 0 0
M CHG 2 8 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
4.2 InChl
InChI=1S/C21H15ClF4N4O4/c1-27-19(31)18-10-13(6-7-30(18)33)34-12-3-5-17(16(23)9-12)29-20(32)28-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,28,29,32)
4.3 InChlKey
NUCXNEKIESREQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=[N+](C=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(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
