3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-2.8958 -0.0597 -0.0451 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5676 5.0659 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3536 -1.5387 -0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8034 2.3691 0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0143 0.8448 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 -1.5532 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 -1.9536 0.6094 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 0.1367 -0.5531 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9198 -1.1795 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 2.8134 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 3.4217 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3164 1.0581 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -0.0306 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 -2.4655 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 4.0480 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8621 4.6233 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9344 -1.7679 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6501 -1.3200 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6719 -2.3155 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4766 -3.3365 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 -3.3549 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4324 -0.4342 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8602 -0.6280 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -1.7400 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 0.2861 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5208 -0.9894 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0156 3.0783 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3570 2.0555 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 3.0623 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 3.7196 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 3.8066 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 4.4522 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 5.4521 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 4.3849 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 -3.3816 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4657 -3.8080 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 -2.7174 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 -4.1222 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4024 -3.8226 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6544 -4.1452 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3281 -2.7499 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1777 -2.0548 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 -2.5233 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 1.1953 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3048 -2.0096 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5197 -0.4831 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 12 2 0 0 0 0
5 22 1 0 0 0 0
6 18 1 0 0 0 0
6 22 2 0 0 0 0
7 24 2 0 0 0 0
7 26 1 0 0 0 0
8 25 1 0 0 0 0
8 26 2 0 0 0 0
9 26 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol
4.2 InChl
InChI=1S/C17H20N6O2S/c1-17(2,24)12-7-11-13(26-12)15(23-3-5-25-6-4-23)22-14(21-11)10-8-19-16(18)20-9-10/h7-9,24H,3-6H2,1-2H3,(H2,18,19,20)
4.3 InChlKey
LEXMMFPAPDGYGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC2=C(S1)C(=NC(=N2)C3=CN=C(N=C3)N)N4CCOCC4)O
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
