3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
6.8813 2.1872 1.7915 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1534 3.0444 -1.3162 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1515 -2.2354 0.2916 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2478 2.0641 0.7421 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 -3.1192 -0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 -2.6655 1.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 0.0415 0.4994 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 -1.6315 0.4707 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 1.3740 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8606 -0.7596 -0.8197 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1577 -1.5194 -0.7531 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 -0.3354 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 -1.0106 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 -0.5770 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8655 -1.2653 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1975 0.3046 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 1.1738 -0.3565 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1537 2.5382 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 -0.7482 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2022 0.4244 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5488 0.0573 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1180 -0.3797 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 0.6677 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2189 1.2315 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7879 0.7949 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4849 -0.3195 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3382 1.6005 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7947 0.0934 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8067 1.3647 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 -1.6504 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0088 -0.7457 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7973 0.4696 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 -1.2364 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0891 -1.9446 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 -0.7210 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 0.3627 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 -0.8970 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 -2.0844 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 -0.3674 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 -0.6343 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 0.8520 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 0.6804 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 3.0941 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 2.4396 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 3.1467 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 2.2343 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 -0.2247 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6952 -0.9903 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8706 1.0677 -2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6559 1.9218 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5482 -2.5950 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1725 -1.0056 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9041 -1.6731 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9047 -0.2291 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 27 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
9 46 1 0 0 0 0
10 20 2 0 0 0 0
10 30 1 0 0 0 0
11 26 1 0 0 0 0
11 30 2 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
22 48 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 50 1 0 0 0 0
30 51 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
N-[(2S)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C20H23Cl2N5O2S2/c1-13-11-30-19-18(13)23-12-24-20(19)25-14(2)10-26-5-7-27(8-6-26)31(28,29)15-3-4-16(21)17(22)9-15/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1
4.3 InChlKey
BPRNMVDTWIHULJ-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=CSC2=C1N=CN=C2NC(C)CN3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)Cl)Cl
4.5 lsomeric SMILES
CC1=CSC2=C1N=CN=C2N[C@@H](C)CN3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)Cl)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
