3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-3.8286 4.3044 -0.6085 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.6484 -0.3295 -0.9701 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2691 -0.9992 0.8002 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0953 -2.7522 -0.5202 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5514 -0.7604 -2.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7061 -0.7941 -0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -0.2763 1.0326 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1429 -0.6024 -0.2008 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 -0.6310 -0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9676 1.7187 -0.4009 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8856 2.7902 0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -0.6035 1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 -0.8311 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0202 -0.0559 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 -0.2877 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3534 -0.7733 1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 -0.0769 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 0.3988 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2991 -0.6048 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5696 -1.4879 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 0.5027 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6598 1.4444 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 1.2696 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 1.5558 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6971 -2.0300 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0072 -2.8660 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 2.7777 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8432 -1.6903 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -0.1577 2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8220 -0.5614 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7405 -1.9280 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 1.0379 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8851 -0.3564 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 -0.7628 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 0.7939 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -0.5619 2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 -1.8649 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9347 -0.0961 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1733 -0.0590 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3972 -1.0242 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7489 -1.5992 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5556 1.7646 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7854 1.8385 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7268 1.8123 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6727 2.0221 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5442 -2.0148 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8736 -2.5604 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1796 -3.4030 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3466 -3.4683 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 25 1 0 0 0 0
4 26 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 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 21 2 0 0 0 0
10 27 1 0 0 0 0
11 24 1 0 0 0 0
11 27 2 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 23 2 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
19 25 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
4.2 InChl
InChI=1S/C16H22ClN5O3S2/c1-27(23,24)22-4-2-20(3-5-22)11-12-10-13-14(26-12)15(19-16(17)18-13)21-6-8-25-9-7-21/h10H,2-9,11H2,1H3
4.3 InChlKey
FELGNOOJSGQIPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)Cl)N4CCOCC4
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
