3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-6.2159 2.2561 0.1505 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1111 -2.8661 -0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 -2.8757 -0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9097 1.8635 -0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9164 -0.0305 0.5782 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1801 1.8808 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0872 -0.7697 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 -0.7739 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 -0.0360 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 -0.0748 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0362 -2.1523 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 -0.0816 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2613 -2.1564 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 0.3835 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9281 0.2530 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1397 1.0920 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1287 0.9616 1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 1.1884 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 -0.6475 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7344 1.3812 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9408 1.2047 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0973 1.0099 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 -2.7781 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 0.1664 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4691 -0.0669 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 1.4127 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 1.1798 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9343 1.7336 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7215 -1.6318 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 -2.5035 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1766 -3.8836 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2487 2.8105 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9837 1.4271 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 13 2 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 18 2 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 21 2 0 0 0 0
6 21 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 22 1 0 0 0 0
12 18 1 0 0 0 0
12 19 2 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 20 2 0 0 0 0
16 26 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]pyrimidin-2-amine
4.2 InChl
InChI=1S/C15H12ClN5/c16-12-3-1-9(2-4-12)13-5-10(6-19-14(13)17)11-7-20-15(18)21-8-11/h1-8H,(H2,17,19)(H2,18,20,21)
4.3 InChlKey
KSQDIECZAQKQQW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(N=CC(=C2)C3=CN=C(N=C3)N)N)Cl
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
