3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
6.9076 -0.1671 0.1092 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 -1.0790 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 -3.8405 0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3911 1.6597 0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1498 0.9422 0.2718 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 2.8479 -0.7372 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0538 0.8666 -0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3557 2.7242 -0.8479 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0773 -3.3356 -0.7913 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 0.3501 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3792 2.3021 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1771 0.4097 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7612 2.2993 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0391 1.9565 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4937 0.9436 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1404 0.9361 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5901 3.2728 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 1.2319 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 3.5688 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 2.5482 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 2.1101 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2057 0.1893 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4676 1.9898 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4534 0.7047 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 -1.5361 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7971 -2.6656 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 -2.2049 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 -1.3281 2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2286 -2.4575 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 -1.7888 2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 -3.8664 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -4.5094 -1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 -5.0745 -2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7543 -0.4017 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0762 0.0310 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4151 1.7651 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 3.3410 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4632 -0.6057 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1549 1.0251 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 2.9757 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4847 2.6970 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2248 1.3071 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5608 1.5708 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7977 -0.0744 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4603 -0.0954 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 4.0799 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 0.4195 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0957 4.5980 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2011 3.8169 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3958 2.4903 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5362 -2.3638 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -0.8082 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 -2.7819 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 -1.6252 3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 -3.4429 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9439 -4.5139 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5572 -5.0928 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1296 -5.5393 -3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 31 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 49 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 21 2 0 0 0 0
8 23 1 0 0 0 0
9 26 1 0 0 0 0
9 31 1 0 0 0 0
9 55 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 50 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
4.2 InChl
InChI=1S/C24H25ClN6O2/c1-3-22(32)27-18-5-4-6-20(15-18)33-23-21(25)16-26-24(29-23)28-17-7-9-19(10-8-17)31-13-11-30(2)12-14-31/h3-10,15-16H,1,11-14H2,2H3,(H,27,32)(H,26,28,29)
4.3 InChlKey
APHGZZPEOCCYNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl
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
