3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.1851 -2.8278 -1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 -2.3291 1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6840 0.9937 -0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7910 2.4968 0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 1.7296 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 4.0813 0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 -3.4764 0.8083 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 -0.3999 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.2526 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 -0.9291 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7341 2.0399 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 -2.6346 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5156 1.2895 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2796 -2.3110 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7378 -0.7132 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 -3.1639 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4122 2.7832 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9683 0.1100 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 -1.0832 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7805 1.2759 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 3.3292 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 -1.0969 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 0.0826 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 4.3196 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1155 -2.3137 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6210 1.3011 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6762 -0.2917 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 -3.3135 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3595 -0.1496 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 -0.0670 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3596 -1.5149 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 -4.2412 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3632 3.3335 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0086 0.1103 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 2.1881 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2731 3.5676 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5638 -1.9846 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4829 0.0733 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5440 5.3637 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -2.0981 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 -3.5526 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 -4.3472 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 40 1 0 0 0 0
2 25 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 26 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 11 2 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 27 1 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
14 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzamide
4.2 InChl
InChI=1S/C18H17N5O2/c1-11-5-6-14(24)10-15(11)22-16-7-8-20-18(23-16)21-13-4-2-3-12(9-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23)
4.3 InChlKey
SFCBIFOAGRZJNX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=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
