3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.5407 -3.0213 1.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9559 0.2952 0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8362 1.2944 -0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 1.4830 0.2231 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 1.3675 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 3.4881 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4181 -0.3455 2.3657 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0506 -0.0570 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 -0.8157 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6721 2.0071 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2648 -0.6307 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 0.1204 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 -2.1483 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 2.1456 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4611 -1.9631 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 -2.7219 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7175 3.4056 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -0.7873 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3019 -0.3913 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 -0.2456 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 -2.1586 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 4.0885 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5570 -1.7626 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 -2.6463 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 1.7447 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 -0.0584 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 -2.7503 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 2.0930 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 -2.4090 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 -3.7592 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6522 3.9367 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2842 -0.4510 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0359 0.2840 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 5.1700 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4782 -2.1423 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -3.7124 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 -0.7901 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9631 0.0284 3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 -3.9290 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 39 1 0 0 0 0
2 20 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 25 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 28 1 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
6 14 2 0 0 0 0
6 22 1 0 0 0 0
7 20 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 13 2 0 0 0 0
9 20 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 22 2 0 0 0 0
17 31 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
21 24 2 0 0 0 0
22 34 1 0 0 0 0
23 24 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
2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzamide
4.2 InChl
InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
4.3 InChlKey
QHPKKGUGRGRSGA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)N)NC2=NC(=NC=C2)NC3=CC(=CC=C3)O
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
