3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
-6.0498 3.9665 -0.3120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 -0.7203 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5270 0.9482 0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3482 3.1051 2.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7158 0.2083 0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -1.8326 -0.5379 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9145 0.1449 -0.9437 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 -2.9409 0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4874 0.9454 -0.4177 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 -1.3505 0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4901 2.6919 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6653 2.2099 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6805 3.2487 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5485 2.4785 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 1.5533 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0361 2.7078 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 3.8230 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 3.2791 -1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 3.8275 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9150 2.2560 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7863 -0.4236 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7272 -2.7556 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 -3.3058 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9454 1.4918 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 -2.3908 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0910 -4.0357 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 -1.6180 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7631 -4.5859 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1089 -4.9507 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 -1.7120 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 -1.4394 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5848 -0.3782 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 -2.7686 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9740 -0.2888 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 -2.6793 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7674 0.1801 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2917 0.4398 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 -0.2032 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3823 -0.5286 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3911 0.2896 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8901 1.1131 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 2.2824 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 3.4174 3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 2.2834 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1790 4.2497 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 3.2933 -2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9585 4.2651 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6024 -2.2525 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8578 1.9431 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1321 -1.4183 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1362 -4.3322 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0087 -5.3096 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 -3.6625 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3920 -5.9473 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9930 0.5289 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 -3.7488 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 0.7051 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 -3.5828 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0006 -0.8913 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0812 0.5026 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6351 -2.2379 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9773 1.4732 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6879 -1.5626 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9101 0.8814 -2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8286 -0.7157 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3497 0.2112 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4050 0.1521 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4257 1.7051 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9706 1.6629 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 30 2 0 0 0 0
3 38 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 2 0 0 0 0
5 21 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
7 21 2 0 0 0 0
7 24 1 0 0 0 0
8 23 1 0 0 0 0
8 30 1 0 0 0 0
8 53 1 0 0 0 0
9 36 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 31 1 0 0 0 0
10 38 1 0 0 0 0
10 61 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
14 42 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 2 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 28 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 29 2 0 0 0 0
26 51 1 0 0 0 0
27 30 1 0 0 0 0
27 32 2 0 0 0 0
27 33 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 54 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
36 37 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
37 39 2 0 0 0 0
37 62 1 0 0 0 0
38 39 1 0 0 0 0
39 63 1 0 0 0 0
40 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
41 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
4.2 InChl
InChI=1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-15,17-19,33H,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+
4.3 InChlKey
OBJNFLYHUXWUPF-IZZDOVSWSA-N
4.4 Canonical SMILES
CN(C)CC=CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
4.5 lsomeric SMILES
CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
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
