3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
-7.3348 -0.9419 -1.3194 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0275 5.3479 -0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3042 -0.0956 -2.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5268 -1.0813 -0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5394 -0.4855 1.1435 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0262 -0.5171 -0.2997 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6819 2.5807 -0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8128 -0.7719 1.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4987 1.0314 1.0239 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 0.6141 -0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9208 -3.0956 0.4155 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2639 -1.6324 -1.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8400 -3.2820 -0.9223 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7592 0.4053 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8088 -0.7645 1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7425 -0.2166 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8128 -1.4092 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 0.0998 2.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1587 -0.0441 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 0.5555 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 1.2698 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3664 -1.1728 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 3.1345 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 3.4981 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8042 -2.5651 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 4.4569 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 4.8047 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 -1.4344 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9986 -0.7389 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 -1.4138 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7552 -2.4581 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 -1.0398 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6144 -2.6382 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1422 1.3797 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8198 0.5876 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6403 -1.4558 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2335 0.1587 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3127 -1.1297 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9131 0.4989 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7576 -1.5610 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4288 -2.3835 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6105 -0.4227 3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 1.1535 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 -2.1843 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 2.4530 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 3.3004 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0876 3.6821 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 3.1115 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8075 -3.2361 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8259 -2.5217 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5303 -2.9359 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 4.3087 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2719 4.9359 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4474 4.6614 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9226 5.5398 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 -2.4848 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2266 -2.8321 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8152 -0.2351 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3963 -2.9740 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1465 -4.0431 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
8 28 1 0 0 0 0
9 19 1 0 0 0 0
9 20 2 0 0 0 0
10 21 2 0 0 0 0
10 29 1 0 0 0 0
11 31 2 0 0 0 0
11 33 1 0 0 0 0
12 32 1 0 0 0 0
12 33 2 0 0 0 0
13 33 1 0 0 0 0
13 59 1 0 0 0 0
13 60 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 2 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
4.2 InChl
InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)
4.3 InChlKey
OHKDVDMWRKFZRB-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)N1CCN(CC1)CC2=CN3C=C(N=C(C3=N2)N4CCOCC4)C5=CN=C(N=C5)N
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
