3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-2.6791 -0.3645 2.4772 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0999 0.3295 -2.9122 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0301 2.5482 2.5080 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5423 -1.6202 -1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8163 -3.0251 1.2701 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3588 1.1416 -1.3806 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9450 0.7852 0.9294 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 2.1624 -0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -1.3663 -0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9041 0.1089 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9214 -1.9935 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3973 -1.7874 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8880 0.6434 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0753 0.9479 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8451 -1.1379 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 -0.9427 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 2.0170 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 2.3215 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 -0.2775 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 2.8560 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2863 -2.8043 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 -2.1841 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2946 0.3329 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8628 -0.0125 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1304 1.3216 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 -1.9114 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8777 -1.5292 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9923 -3.0497 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8068 -2.0373 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 -0.1302 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 2.9892 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 3.9253 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0922 -3.5107 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 -2.4205 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7029 0.1883 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 -0.4140 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4357 2.5885 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8636 2.3281 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 21 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
6 25 1 0 0 0 0
7 24 1 0 0 0 0
7 25 2 0 0 0 0
8 25 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 21 2 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrimidin-2-amine
4.2 InChl
InChI=1S/C17H13Cl2FN4O/c1-9(15-13(18)2-3-14(20)16(15)19)25-12-4-10(5-22-8-12)11-6-23-17(21)24-7-11/h2-9H,1H3,(H2,21,23,24)/t9-/m1/s1
4.3 InChlKey
ATPYDXUUBCDYKQ-SECBINFHSA-N
4.4 Canonical SMILES
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=CN=CC(=C2)C3=CN=C(N=C3)N
4.5 lsomeric SMILES
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=CN=CC(=C2)C3=CN=C(N=C3)N
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
