3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-5.4345 -2.6617 0.8655 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 -3.5881 -0.7805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 1.7833 -1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 0.9847 -0.9307 N 0 0 3 0 0 0 0 0 0 0 0 0
6.2986 1.2159 2.1372 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0817 -2.8039 -0.9627 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 1.8046 -1.1161 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7287 1.1710 2.6192 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 -1.5978 0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9877 -3.8743 -0.6842 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 1.5413 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 0.0406 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7914 0.6555 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 0.4496 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4759 -1.3173 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1230 -1.8572 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 1.4114 -2.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4535 -2.2662 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -0.4994 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 0.8013 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3661 -0.3454 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1658 1.7376 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3921 0.9125 3.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6402 0.7046 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 -1.5871 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2438 -0.0876 2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2563 -2.7563 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3121 1.1335 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7314 2.9946 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 -2.6656 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8789 2.3871 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 3.3018 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2286 2.3731 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2609 -3.7938 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -4.1531 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2956 3.8618 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 4.5890 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0713 2.5589 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8506 1.6405 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4538 -0.3784 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5968 0.6118 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5108 -1.6456 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6888 2.0678 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1090 1.9599 -2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1867 0.5479 -2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 -0.2280 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 -3.7388 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 2.4394 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2635 -0.1661 3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7795 1.3375 4.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4052 1.3616 3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0301 1.1442 3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3394 0.9850 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6524 -0.3865 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8562 -0.6824 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7615 1.6202 3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 0.4319 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 3.7075 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1606 2.6490 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5254 4.2701 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8444 -4.6985 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1057 -5.2137 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9027 -4.0647 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6503 -3.6639 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 4.3502 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8094 4.1424 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7618 5.6712 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 18 1 0 0 0 0
2 35 1 0 0 0 0
3 33 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
6 47 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
7 48 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
8 56 1 0 0 0 0
9 25 2 0 0 0 0
9 27 1 0 0 0 0
10 27 2 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 28 2 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 29 2 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 30 1 0 0 0 0
26 55 1 0 0 0 0
28 31 1 0 0 0 0
28 57 1 0 0 0 0
29 32 1 0 0 0 0
29 58 1 0 0 0 0
30 34 2 0 0 0 0
31 32 2 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 36 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 37 2 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
4.2 InChl
InChI=1S/C27H30ClN7O2/c1-6-25(36)31-21-13-22(24(37-5)14-23(21)35(4)12-11-34(2)3)32-27-30-16-19(28)26(33-27)18-15-29-20-10-8-7-9-17(18)20/h6-10,13-16,29H,1,11-12H2,2-5H3,(H,31,36)(H,30,32,33)
4.3 InChlKey
SUPQPCQJBYPRPC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=C(C(=N2)C3=CNC4=CC=CC=C43)Cl)OC
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
