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
7.9249 1.9378 1.7998 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7992 -0.5980 -1.8478 F 0 0 0 0 0 0 0 0 0 0 0 0
8.4486 1.3615 -1.1827 F 0 0 0 0 0 0 0 0 0 0 0 0
8.8716 -0.3914 0.0326 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4805 -2.4162 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 -0.1136 1.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6510 1.8157 1.1891 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.7690 2.9486 -0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 -0.7448 -0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9517 -1.4915 -0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 0.8285 0.8941 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.5161 2.5120 -1.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2572 -0.1162 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 -1.7269 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6189 0.3684 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4793 -0.2611 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 -2.1883 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2875 -1.3332 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9362 0.9276 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 0.6580 1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -1.1555 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 -2.5241 -1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4660 -1.3879 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4630 -2.7564 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 -0.1526 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5365 1.1426 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3144 1.2874 1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 -0.7207 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2391 -1.4627 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9088 0.1895 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0435 -0.3677 1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7927 2.1916 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 3.7396 -1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 -0.8665 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 0.8191 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2549 -1.2916 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 -0.5306 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5730 -2.9713 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 -0.0873 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9697 -0.9524 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 -3.3806 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3802 -1.9392 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2348 1.8880 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3659 -2.3947 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8138 -0.3751 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7318 1.9031 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 3.5469 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 4.4850 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 4.1019 -2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 28 2 0 0 0 0
7 11 1 0 0 0 0
8 32 2 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 42 1 0 0 0 0
11 19 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 46 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 26 2 0 0 0 0
15 30 1 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 25 2 0 0 0 0
18 29 1 0 0 0 0
19 25 1 0 0 0 0
19 32 1 0 0 0 0
20 27 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
27 43 1 0 0 0 0
29 31 2 0 0 0 0
29 44 1 0 0 0 0
31 45 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
33 49 1 0 0 0 0
M CHG 2 7 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
4.2 InChl
InChI=1S/C21H16ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,27,28,31)
4.3 InChlKey
BQAZCCVUZDIZDC-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)[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
