3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
3.6599 -1.5345 2.4414 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3018 2.8647 1.5346 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 0.3674 -2.0856 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 1.7913 -0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9787 -2.6101 0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2509 -0.3985 -0.3639 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2686 -2.5468 -0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5414 -0.7597 -0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1566 2.8513 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7098 1.5287 -0.4989 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1828 2.5178 0.5257 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7222 1.1175 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3150 0.9938 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1094 -1.2045 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 -0.5682 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 -1.3604 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8634 -2.7451 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1384 -3.2841 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 -1.3851 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9456 -0.4944 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8528 -0.4866 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 0.3647 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9451 0.3804 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 1.2317 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1302 1.2397 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2485 2.1290 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0643 1.6803 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8106 3.3465 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7433 0.9703 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4196 0.4720 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1262 -0.9145 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 0.4980 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 -3.4417 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2897 -4.3585 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 0.2581 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 0.3876 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3536 1.8955 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
3 22 1 0 0 0 0
4 13 2 0 0 0 0
5 19 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 14 2 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
8 35 1 0 0 0 0
9 26 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 36 1 0 0 0 0
24 25 2 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-4-cyano-6-fluoro-N-[2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]pyridin-4-yl]benzamide
4.2 InChl
InChI=1S/C17H11ClF2N4O2/c18-11-3-8(7-21)4-13(20)15(11)17(26)23-9-1-2-22-14(5-9)24-16(25)10-6-12(10)19/h1-5,10,12H,6H2,(H2,22,23,24,25,26)/t10-,12+/m0/s1
4.3 InChlKey
NKALKXMQBFLGQI-CMPLNLGQSA-N
4.4 Canonical SMILES
C1C(C1F)C(=O)NC2=NC=CC(=C2)NC(=O)C3=C(C=C(C=C3Cl)C#N)F
4.5 lsomeric SMILES
C1[C@@H]([C@@H]1F)C(=O)NC2=NC=CC(=C2)NC(=O)C3=C(C=C(C=C3Cl)C#N)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
