3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-4.4777 -1.8565 -0.0338 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9189 -2.4730 0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 0.3353 -0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -1.0625 -0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 -3.4167 0.2834 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2186 2.2452 0.5123 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1128 0.2166 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 -1.5700 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 0.4424 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2547 -0.9025 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8496 -0.4508 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 -1.7958 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 1.1710 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 -2.3098 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -0.9422 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 1.6358 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 -1.9978 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1764 2.7409 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 1.8332 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5587 -3.2241 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7369 4.0323 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 3.1247 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 4.2243 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 1.3065 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1859 -1.0889 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9487 -0.2588 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 -2.6633 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2039 0.6405 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2319 1.6127 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 -3.4001 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 0.2974 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 2.6070 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 1.0192 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 -4.1123 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3431 4.8886 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 3.2747 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2497 1.8489 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 2.7578 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1775 5.2298 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 14 1 0 0 0 0
4 15 2 0 0 0 0
5 14 2 0 0 0 0
5 20 1 0 0 0 0
6 13 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)
4.3 InChlKey
UKOHFWNBTUJMMN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC2=NC(=NC=C2F)NC3=CC=C(C=C3)CN
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
