3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-1.7046 -3.2647 1.9860 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 1.4396 -2.5261 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9051 0.9347 -0.1148 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5476 2.8233 -1.0069 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9725 2.7790 1.1009 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3602 2.5746 -0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4402 0.3396 2.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0357 1.1231 -2.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7424 2.2071 -0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 -0.6916 0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0251 -2.7131 -1.1870 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 0.0823 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 -1.1585 0.6874 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3747 -0.1719 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5305 -2.5304 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6285 0.1813 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1239 0.3979 1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 -3.5000 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 1.1042 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 1.3210 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7979 0.0238 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 1.6741 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1368 0.4489 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4140 -4.7366 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 -3.9276 -1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9089 -4.9625 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9795 1.1740 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 1.5469 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5778 1.1882 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 0.4625 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6938 2.2680 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8676 1.5627 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 -1.3245 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 -0.8671 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0510 -0.2400 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 0.1355 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 1.7624 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9535 -5.5223 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 -4.0527 -2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 -5.9185 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7024 1.4540 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8980 2.1160 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8595 0.1416 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9098 1.3817 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 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 22 1 0 0 0 0
6 31 1 0 0 0 0
7 21 2 0 0 0 0
8 32 1 0 0 0 0
8 44 1 0 0 0 0
9 32 2 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 25 2 0 0 0 0
12 23 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 24 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 28 2 0 0 0 0
27 41 1 0 0 0 0
28 29 1 0 0 0 0
28 42 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[[(S)-(3-fluoropyridin-2-yl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1
4.3 InChlKey
QEBYISWYMFIXOZ-INIZCTEOSA-N
4.4 Canonical SMILES
C1=CC(=C(N=C1)C(C2=CC(=C(C=C2)OC(F)(F)F)F)NC(=O)C3=NC=C(C=C3)C(=O)O)F
4.5 lsomeric SMILES
C1=CC(=C(N=C1)[C@H](C2=CC(=C(C=C2)OC(F)(F)F)F)NC(=O)C3=NC=C(C=C3)C(=O)O)F
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
