3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
7.8500 2.4671 -1.1560 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6093 -3.4877 1.4304 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6806 -1.0756 1.5179 F 0 0 0 0 0 0 0 0 0 0 0 0
8.7803 -0.3174 -0.1978 F 0 0 0 0 0 0 0 0 0 0 0 0
8.3855 0.9812 1.4938 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6412 -2.0376 -0.6197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 0.4249 -1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7433 2.4374 -0.4203 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.4853 2.0548 2.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 -0.6727 0.1191 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8315 -1.4434 0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0100 1.3941 -0.4551 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.9647 3.1833 1.3429 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 0.0631 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5597 -1.5968 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5278 0.4354 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3798 -0.2993 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3028 -1.8931 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 1.1606 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2521 -2.6306 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2389 -0.7113 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4271 -0.8987 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 -2.7787 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 -0.8594 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4514 1.5327 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2272 1.8954 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 -0.4706 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2436 0.0255 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0397 1.1652 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8199 0.0158 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4009 -0.6782 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1839 0.4695 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8656 2.1453 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4272 -1.1566 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 1.5048 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 -1.4580 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7757 0.1095 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1575 -3.5856 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 -0.1696 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2545 -2.1273 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1522 2.7484 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5037 -0.1368 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5538 -1.3920 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9588 0.7112 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4436 3.2705 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8005 3.8902 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 20 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 18 1 0 0 0 0
6 22 1 0 0 0 0
7 27 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 27 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 40 1 0 0 0 0
12 29 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 25 2 0 0 0 0
16 30 1 0 0 0 0
17 34 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 26 2 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 28 2 0 0 0 0
22 31 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
26 41 1 0 0 0 0
28 29 1 0 0 0 0
28 42 1 0 0 0 0
29 33 1 0 0 0 0
31 32 2 0 0 0 0
31 43 1 0 0 0 0
32 44 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]-1-oxidopyridin-1-ium-2-carboxamide
4.2 InChl
InChI=1S/C20H13ClF4N4O4/c21-14-3-1-10(7-13(14)20(23,24)25)27-19(31)28-16-4-2-11(8-15(16)22)33-12-5-6-29(32)17(9-12)18(26)30/h1-9H,(H2,26,30)(H2,27,28,31)
4.3 InChlKey
JPEWXTSDCNCZOD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)OC3=CC(=[N+](C=C3)[O-])C(=O)N)F)C(F)(F)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
