3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
1.5929 -2.9145 0.0909 S 0 0 1 0 0 0 0 0 0 0 0 0
-4.7456 -2.8564 0.1937 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 -2.0756 0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4998 -0.1105 -1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9118 2.5307 0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 -3.2786 -1.2498 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 1.5076 0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 3.8942 0.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1626 2.8759 0.3891 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8354 -2.2196 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2413 -0.9079 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 0.1928 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 1.4197 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4713 -0.7820 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2129 -4.4540 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9997 1.5457 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 0.4448 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5063 2.6501 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 0.5106 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5257 1.6977 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3172 -0.3534 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 0.2369 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 -1.4909 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0089 -0.9003 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 -1.7643 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 3.9298 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 0.6715 -2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 -2.0908 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 -2.9228 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4695 0.0877 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1436 -1.6314 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 -4.9519 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1093 -5.0764 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 -4.2382 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3066 2.4959 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8077 0.5427 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 3.4297 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6999 -2.4828 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2432 0.8960 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 -2.1695 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6669 -1.1141 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7888 4.9080 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 0.8056 -3.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 0.1553 -3.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3503 1.6576 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 25 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 38 1 0 0 0 0
7 18 1 0 0 0 0
7 20 2 0 0 0 0
8 18 2 0 0 0 0
8 26 1 0 0 0 0
9 20 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
4.2 InChl
InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)
4.3 InChlKey
ACWKGTGIJRCOOM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)F)C2=NC(=NC=N2)NC3=CC=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
