3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-2.8039 -3.2284 2.6477 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 -2.4849 2.5245 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0998 1.7037 -1.0673 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7162 -2.2168 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4432 4.3451 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 0.4172 -1.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7003 -2.4605 -1.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 -0.8271 -1.8724 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 3.7239 1.3138 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4373 -3.0643 -2.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5248 0.3905 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0623 1.4246 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8982 1.8652 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9347 2.5453 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6514 -0.8856 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1319 -0.9363 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 -2.2822 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 -1.8871 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8861 -1.9433 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0506 -1.5228 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 -2.7336 1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -0.1989 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9872 -2.3947 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1578 -2.7900 2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 0.0675 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 0.9875 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 2.0887 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -2.0592 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6612 3.4333 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 5.0368 1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 5.8864 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1546 -0.1340 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6560 -0.0822 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 1.7771 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4860 1.0551 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9421 2.0221 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7634 2.2763 -2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3288 3.2837 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4665 3.0673 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0038 -1.6673 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0488 -1.1635 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 -0.1529 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 -0.7803 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 -1.5448 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 -3.1423 3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 1.0085 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 2.9775 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 4.9024 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 5.5216 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 -4.0104 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2543 -2.8248 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 6.0392 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3872 5.4090 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 6.8677 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 29 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 20 1 0 0 0 0
7 28 2 0 0 0 0
8 25 2 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 47 1 0 0 0 0
10 28 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
24 45 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
4.2 InChl
InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)
4.3 InChlKey
WJUNQSYQHHIVFX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC(=O)C1=CC2=C(N=C(N=C2S1)N)C3=CC(=C(C=C3Cl)Cl)OCCN4CCCC4
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
