3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
0.5735 -2.8969 -2.3863 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6496 -2.9128 1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 1.1222 -0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 3.2418 -0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 0.8383 0.1387 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2266 -0.8752 0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 1.3279 0.8687 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 -0.1891 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5033 -0.9238 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 2.0190 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0247 2.5260 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 1.6369 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3616 -2.3172 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 2.1565 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 3.7727 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 4.0794 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2929 3.1093 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 0.4981 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 -2.0117 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 2.6320 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4427 -1.9048 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 -3.2509 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 -3.0316 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0275 -4.3779 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9933 -4.2683 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4978 -0.7858 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 -0.1055 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9770 -1.0031 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2048 -0.3375 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2857 1.4237 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 0.6691 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 -2.2657 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 -2.9486 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5435 4.5016 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7938 5.0363 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0796 4.1669 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1406 -1.0797 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 3.3044 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 -0.9656 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -3.3503 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -3.7976 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 -5.3407 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4240 -5.1550 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 41 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 10 2 0 0 0 0
4 16 1 0 0 0 0
5 14 2 0 0 0 0
5 18 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 37 1 0 0 0 0
7 18 2 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 15 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
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl]amino]propan-1-ol
4.2 InChl
InChI=1S/C18H18ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,22,23,24)
4.3 InChlKey
IYNDTACKOAXKBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)Cl)NC2=NC=CC(=N2)C3=CC(=NC=C3)NCCCO
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
