3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-8.9171 -0.8094 0.8060 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 -0.1183 0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 0.0137 -1.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 -1.6498 2.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5586 4.2466 0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 -3.2087 0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3866 -3.0277 -0.4583 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -4.9519 0.6474 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5206 -1.4974 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8779 -1.9775 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0366 -1.3498 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0966 -0.5713 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 -1.1816 -1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 -0.8867 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5393 -0.7189 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 -1.2202 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0829 0.1866 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4485 0.6970 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 1.0746 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 -1.8021 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 -0.1897 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7333 2.0586 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3570 -3.6660 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9147 2.0128 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5335 1.2026 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7022 0.2849 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0026 2.5331 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 3.2064 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9869 1.6465 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6555 3.0786 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2745 2.2683 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7030 4.3166 2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 -1.2987 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 -0.7682 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0642 -0.4994 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2048 -0.7104 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5567 0.9599 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9279 -1.2976 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2075 -1.2507 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9762 2.7620 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7776 1.9177 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0930 0.4957 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2242 3.5933 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1217 -1.4823 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9714 2.0307 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0901 3.8061 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3719 2.3095 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5547 -5.3386 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 -5.4704 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7368 4.4563 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2502 3.4525 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3064 5.2035 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 44 1 0 0 0 0
5 28 1 0 0 0 0
5 32 1 0 0 0 0
6 10 2 0 0 0 0
6 23 1 0 0 0 0
7 20 1 0 0 0 0
7 23 2 0 0 0 0
8 23 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
22 27 2 0 0 0 0
22 40 1 0 0 0 0
24 30 1 0 0 0 0
24 41 1 0 0 0 0
25 31 2 0 0 0 0
25 42 1 0 0 0 0
26 29 2 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-amino-5-(4-methoxyphenoxy)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol
4.2 InChl
InChI=1S/C24H20ClN3O4/c1-30-17-5-7-18(8-6-17)32-22-13-27-24(26)28-23(22)20-10-9-19(12-21(20)29)31-14-15-3-2-4-16(25)11-15/h2-13,29H,14H2,1H3,(H2,26,27,28)
4.3 InChlKey
OKRNRQYBLXVDGI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2=CN=C(N=C2C3=C(C=C(C=C3)OCC4=CC(=CC=C4)Cl)O)N
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
