3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
6.6266 1.3187 -0.3189 S 0 0 1 0 0 0 0 0 0 0 0 0
-3.3924 -1.6676 -2.1923 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2563 2.3298 0.3979 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3147 0.1207 -0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2358 -1.1792 1.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 -0.1304 0.5954 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 -1.8577 0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 2.1428 -1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0393 -1.5202 -1.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8057 0.9001 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 -0.0587 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3862 0.3610 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8885 2.4530 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 -0.5689 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0127 -1.3770 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4029 -0.2528 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6670 0.4073 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -0.5292 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 0.1298 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 -2.2291 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5412 -0.0751 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3219 -1.2684 -1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0054 1.5392 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0885 -1.8647 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 0.5744 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2179 2.1885 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0920 1.7060 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 -1.5925 2.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5325 0.4478 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4295 1.8193 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1310 1.3868 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4783 2.7512 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4165 3.3245 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5285 1.9433 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 -1.7512 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 0.6232 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 0.9206 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1416 -3.2683 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 1.9295 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7606 1.6463 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9722 -2.6612 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4839 0.2612 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4819 3.0696 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7892 -2.4822 2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -0.8359 3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1392 -1.8935 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 8 2 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
3 27 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
6 36 1 0 0 0 0
7 14 2 0 0 0 0
7 20 1 0 0 0 0
8 40 1 0 0 0 0
9 18 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 20 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]pyridin-2-yl]pyridin-2-amine
4.2 InChl
InChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)
4.3 InChlKey
YZCUMZWULWOUMD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)F)C2=CC(=NC=C2F)NC3=NC=CC(=C3)CS(=N)(=O)C
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
