3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 0 0 0 0 0 0999 V2000
4.7601 -3.5355 -0.8877 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8008 1.2633 1.4565 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7043 1.0859 -1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3973 -0.0243 2.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4901 -4.2050 0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2510 5.5164 -0.6546 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1656 -2.3128 0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9125 -2.6068 0.9504 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9168 -1.3131 -1.4501 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 0.6054 -1.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 -1.8347 0.4105 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.8632 0.5774 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 -0.7159 -0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 5.5177 0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7925 -1.3499 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0836 -3.0422 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9580 -2.0008 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2407 -3.6380 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8538 -2.0637 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0486 -3.1774 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8280 -1.9679 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5719 -1.9109 -1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5203 -1.7195 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 -1.6626 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 -1.5669 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7037 -1.1665 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 -0.3398 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 1.7373 -2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 -0.2249 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1636 2.7351 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8463 0.3785 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 3.3926 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1136 3.0048 -1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 -1.6404 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 4.5898 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 4.3200 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9291 3.9322 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4159 -1.1846 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8135 -2.4809 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2759 -0.3508 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5334 -0.8134 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0710 -2.9437 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9309 -2.1099 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 5.9149 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1159 6.9342 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3003 0.7772 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1823 -4.3764 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3436 7.4376 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1491 -0.4862 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0812 -0.9704 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5643 -3.8652 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4811 -2.3663 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4575 -1.2270 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5703 -2.7531 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8625 -4.4431 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9511 -4.0898 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5716 -2.4004 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7441 -3.9678 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7782 -3.5975 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0262 -2.0924 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3475 -1.9648 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7701 -1.6308 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0592 -1.5420 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8208 -1.2160 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 0.1274 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6015 1.3380 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 2.2701 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6194 3.1953 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4842 2.5065 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 -2.1653 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 -1.4619 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 4.8255 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9033 4.0879 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 5.9494 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9105 -2.4710 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 7.2642 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8555 1.4157 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0124 0.1410 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7645 1.4150 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5876 -4.0096 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1448 -3.8562 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3678 -5.4445 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7217 8.1785 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 7.1365 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 40 1 0 0 0 0
3 31 2 0 0 0 0
4 41 1 0 0 0 0
4 46 1 0 0 0 0
5 42 1 0 0 0 0
5 47 1 0 0 0 0
6 44 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 64 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 31 1 0 0 0 0
11 26 1 0 0 0 0
11 34 2 0 0 0 0
12 29 2 0 0 0 0
12 34 1 0 0 0 0
13 31 1 0 0 0 0
13 38 1 0 0 0 0
13 71 1 0 0 0 0
14 35 1 0 0 0 0
14 44 1 0 0 0 0
14 74 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
21 60 1 0 0 0 0
22 24 2 0 0 0 0
22 61 1 0 0 0 0
23 25 2 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
26 27 2 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
32 36 1 0 0 0 0
32 68 1 0 0 0 0
33 37 2 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 42 1 0 0 0 0
40 41 2 0 0 0 0
41 43 1 0 0 0 0
42 43 2 0 0 0 0
43 75 1 0 0 0 0
44 45 1 0 0 0 0
45 48 2 0 0 0 0
45 76 1 0 0 0 0
46 77 1 0 0 0 0
46 78 1 0 0 0 0
46 79 1 0 0 0 0
47 80 1 0 0 0 0
47 81 1 0 0 0 0
47 82 1 0 0 0 0
48 83 1 0 0 0 0
48 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
4.2 InChl
InChI=1S/C34H36Cl2N8O4/c1-5-30(45)40-24-8-6-22(7-9-24)20-44(34(46)41-33-31(35)26(47-3)18-27(48-4)32(33)36)29-19-28(37-21-38-29)39-23-10-12-25(13-11-23)43-16-14-42(2)15-17-43/h5-13,18-19,21H,1,14-17,20H2,2-4H3,(H,40,45)(H,41,46)(H,37,38,39)
4.3 InChlKey
SFLKJNSBBVSPFE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(CC4=CC=C(C=C4)NC(=O)C=C)C(=O)NC5=C(C(=CC(=C5Cl)OC)OC)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
