3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-5.6939 -0.5119 0.0393 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6981 0.0770 1.8737 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 1.5505 0.3166 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9516 3.5186 -0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 1.0928 0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5497 -2.1436 0.6922 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 -0.5423 0.4061 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 0.0794 0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 -4.7477 -0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1811 4.0432 -0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9798 0.3755 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5329 0.7505 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 -0.0468 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 -3.1901 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 0.6616 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 1.7478 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1794 -0.8027 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 -0.6186 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 -3.6739 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 -1.0410 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 -1.3269 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7951 1.3508 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6731 0.2583 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1349 3.1395 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0488 1.9555 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 -4.0205 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 -2.8702 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 1.4358 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0703 -0.8498 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 -2.3514 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 -4.0426 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6237 -2.8601 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 -1.6032 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9355 -2.0992 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6413 2.0148 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3195 -4.4038 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 -5.0302 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 3.8185 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 5.0222 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 24 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
7 12 2 0 0 0 0
7 17 1 0 0 0 0
8 17 2 0 0 0 0
8 22 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 24 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 18 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 22 2 0 0 0 0
16 24 1 0 0 0 0
18 21 1 0 0 0 0
18 29 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-aminoethylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C14H15F3N6O/c15-14(16,17)8-2-1-3-9(6-8)22-12-10(11(19)24)7-21-13(23-12)20-5-4-18/h1-3,6-7H,4-5,18H2,(H2,19,24)(H2,20,21,22,23)
4.3 InChlKey
FQNFLNSVHWCZML-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)NC2=NC(=NC=C2C(=O)N)NCCN)C(F)(F)F
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
