3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-0.1670 -1.8284 1.0680 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1797 -5.4589 -0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0779 1.2180 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5787 -0.4933 -1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 0.2969 1.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 0.8379 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 -2.7965 -0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 1.2992 0.5886 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 -0.5616 -0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 3.8273 -0.8878 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6342 2.0825 -0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3426 4.2212 -1.0811 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5331 0.5730 2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6483 -0.3883 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5023 1.4374 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6055 0.4537 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -0.5022 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 -0.4027 1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 0.7171 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1060 0.7842 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2472 -0.9613 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 0.4055 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -1.4338 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0043 -3.3317 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7611 -3.5026 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3199 0.1455 -1.8402 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9511 -4.8412 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8278 -5.0033 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6265 2.0927 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1982 0.7383 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2957 1.1847 -2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2765 1.6444 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0527 2.9522 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 1.2610 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 3.3332 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0272 -0.3646 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 1.1108 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7463 -0.5643 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 -1.3657 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4247 1.5876 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 2.4277 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 1.3896 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8283 -0.0745 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 -1.5441 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3340 -0.1210 3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 -2.8780 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 -3.1012 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1270 -3.3006 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7199 -3.1792 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6116 -0.6549 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 -5.2594 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 -5.0960 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3859 -5.2601 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 -5.5412 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 2.5036 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 2.1082 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 2.7661 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0606 1.9517 -2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5198 0.7252 -3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3239 1.6836 -3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5119 -1.2212 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 3.3657 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 0.2595 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1314 5.1710 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2975 3.8967 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 20 2 0 0 0 0
4 26 1 0 0 0 0
4 61 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 22 1 0 0 0 0
8 30 2 0 0 0 0
9 23 2 0 0 0 0
9 30 1 0 0 0 0
10 33 2 0 0 0 0
10 35 1 0 0 0 0
11 34 1 0 0 0 0
11 35 2 0 0 0 0
12 35 1 0 0 0 0
12 64 1 0 0 0 0
12 65 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 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 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
19 22 1 0 0 0 0
19 29 1 0 0 0 0
20 26 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 31 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
4.2 InChl
InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1
4.3 InChlKey
YOVVNQKCSKSHKT-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)C(C)O
4.5 lsomeric SMILES
CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)[C@H](C)O
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
