3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-4.6547 -1.6714 -1.5299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 0.9558 -0.4408 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 -0.0563 0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 0.4157 -0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 2.6352 -0.7628 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2101 1.7185 1.9863 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6784 -1.0524 0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 -0.5063 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 -0.3807 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 -0.7435 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8346 -0.2307 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 -0.9005 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2170 -0.3494 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9192 -1.0190 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2006 -0.8653 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3856 0.0221 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2546 1.3473 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9794 0.8891 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4662 0.8314 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1459 -0.7879 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4355 -0.1730 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3709 0.9481 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8569 2.1150 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5374 -0.7288 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1499 0.1392 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8376 2.9828 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 -1.2007 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7236 -0.1443 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0618 -2.1539 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3216 -2.0362 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 -0.6282 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9823 -1.1168 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 0.0707 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 -1.1152 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8266 -0.1616 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 -1.3217 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 1.6625 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4819 0.5968 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7578 -1.4857 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8617 1.6201 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8812 2.4644 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1455 -1.3580 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2334 0.1852 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0464 4.0143 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1182 -1.2798 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0591 0.6073 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2020 1.6865 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6821 2.3352 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8285 -2.9621 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1024 -2.7537 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
2 37 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 17 1 0 0 0 0
4 19 2 0 0 0 0
5 17 2 0 0 0 0
5 26 1 0 0 0 0
6 18 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 28 1 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 27 1 0 0 0 0
21 28 2 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
4.2 InChl
InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
4.3 InChlKey
HRNLUBSXIHFDHP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4
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
