3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
6.5431 -0.6990 0.2060 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 -1.5720 0.7748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -3.6593 0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 1.8645 0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4310 1.3908 0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 2.5810 -0.6249 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2013 2.2652 -0.6964 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 0.5122 0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6944 -3.3672 -0.8070 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 0.5876 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5265 2.6018 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5287 0.7633 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9166 2.7131 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 2.0434 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7811 1.5039 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 3.3137 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4283 0.9514 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 3.4921 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 1.1298 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5045 2.4002 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 1.7396 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2391 1.4169 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0494 0.1259 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 -0.3159 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6193 1.7065 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -1.8909 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4329 0.6452 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4041 -2.4676 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -2.7890 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 -1.6357 2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5112 -2.5337 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 -1.9570 2.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 -3.7559 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4869 -4.3372 -2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7427 -4.7676 -2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1542 -0.1537 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 0.1989 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 3.6156 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 2.0814 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9091 -0.2264 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4711 1.3635 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8710 3.3762 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5874 3.1815 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4624 1.9390 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8111 2.1240 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1789 0.5136 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 4.1747 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8358 -0.0460 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1183 4.4864 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 0.2670 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 3.5330 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9976 2.6480 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5104 0.5965 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 -2.6641 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 -1.1868 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 -2.7517 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -1.7567 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 -3.5178 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7802 -4.4073 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0568 -5.1886 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4817 -4.7164 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 27 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 33 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 51 1 0 0 0 0
7 21 2 0 0 0 0
7 22 1 0 0 0 0
8 21 1 0 0 0 0
8 24 2 0 0 0 0
9 29 1 0 0 0 0
9 33 1 0 0 0 0
9 58 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 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 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 48 1 0 0 0 0
18 20 2 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 55 1 0 0 0 0
31 32 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
4.2 InChl
InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
4.3 InChlKey
FDMQDKQUTRLUBU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC4=C(C(=N3)OC5=CC=CC(=C5)NC(=O)C=C)SC=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
