3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
6.6562 -1.8804 0.2681 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3666 -2.3740 1.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0008 1.0506 -1.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 3.3289 0.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1623 -0.2095 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 1.5942 -0.1957 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8964 -0.5802 -0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 1.3343 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7911 -2.7687 -0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 -0.7325 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5868 -0.4943 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9495 -2.2004 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8629 -1.9731 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4943 0.5626 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0652 0.8331 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 1.9628 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 -0.0395 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 2.2199 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 1.3472 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2486 0.2177 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 0.7415 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 3.1840 2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9861 -1.3681 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 -0.8856 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3804 0.4877 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 -3.3578 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0101 -0.1364 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 -0.6121 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9377 -0.1875 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1129 0.1085 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6207 -2.5534 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4671 -2.8268 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4001 -2.5922 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9406 -2.1621 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 2.6453 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 -0.9174 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 -0.4633 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 2.5622 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5251 4.1465 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 2.4359 2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7444 2.9034 2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 0.9725 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6173 -3.3415 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 -3.0963 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 -4.4484 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -3.0427 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 14 2 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 38 1 0 0 0 0
7 21 1 0 0 0 0
7 23 2 0 0 0 0
8 21 2 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 26 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 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
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 37 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
4.2 InChl
InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
4.3 InChlKey
YEVOZZZLKJKCCD-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=NC(=NC=C1Cl)NC2=C(C=C(C=C2)C(=O)N3CCOCC3)OC
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
