3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
-9.3303 1.4483 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3685 0.3373 -0.1171 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6812 -0.6171 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6066 -2.3419 0.6038 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0997 -1.6375 -0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -0.3354 0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 -3.6424 -0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 2.4934 -0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 3.8343 0.5916 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1321 4.6083 -0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6218 0.7063 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2742 1.1698 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0791 -1.0794 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8042 0.1230 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1067 2.0495 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9550 0.8222 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7867 -1.5044 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3598 -1.0487 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 -0.5863 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0373 -1.9411 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 -1.0164 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 -2.3713 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 -1.9089 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7574 -1.6518 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 -2.3471 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 0.3544 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0953 -0.2595 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0649 -2.5422 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4495 -3.7706 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 1.8316 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 2.4902 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9852 3.8375 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8313 4.4960 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6613 0.5922 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1622 1.0371 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4708 2.2338 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8865 -1.7204 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9890 -1.2707 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5019 -0.4652 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6059 -0.4032 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5521 2.5118 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3179 2.8048 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1604 1.4215 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 1.1032 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 -1.4784 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5680 -2.5399 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5996 0.0950 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -2.3103 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 -0.6583 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4797 -3.0636 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6871 -3.3156 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0216 0.2422 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0662 -2.2505 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8848 -4.7420 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8264 1.9862 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7717 5.5762 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0053 5.5516 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9686 4.1066 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
4 51 1 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 24 2 0 0 0 0
6 26 1 0 0 0 0
7 25 2 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 32 2 0 0 0 0
9 31 1 0 0 0 0
9 33 2 0 0 0 0
10 32 1 0 0 0 0
10 57 1 0 0 0 0
10 58 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
24 25 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
4.2 InChl
InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
4.3 InChlKey
XCIGZBVOUQVIPI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2COC2)C3=CC=C(C=C3)NC4=NC(=CN5C4=NC=C5)C6=CN=CC(=N6)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
