3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 0 0 0 0 0 0999 V2000
-7.2460 -1.7204 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 -0.1999 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 2.6839 -0.5533 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4220 2.7063 0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 0.9650 -0.3757 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0594 4.4672 0.3066 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 -4.2969 0.9874 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5644 -5.4488 0.5713 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8286 -1.6611 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1665 0.4157 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0358 -2.2914 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3026 -0.3260 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 0.5235 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5957 1.4922 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 0.2759 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 1.9660 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4121 2.2136 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 0.9971 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 2.2446 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1629 3.1684 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7194 0.5305 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 -0.9199 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7085 1.3612 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 -3.1781 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 -1.8216 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 -3.6473 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9738 -1.3638 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1762 3.7847 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 -2.7291 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3144 4.8581 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -5.0496 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 -1.9053 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9166 -2.0874 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1995 1.4693 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3081 0.3557 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0623 -3.3663 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9909 -2.1614 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2656 -0.1841 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2671 0.0547 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 1.7011 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 -0.4619 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 2.9632 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 0.8000 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2766 3.6592 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 1.0416 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4771 -1.4932 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5426 -0.6568 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2181 3.7034 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 -3.0628 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 5.8939 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 -4.3429 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 -5.7965 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
3 44 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 19 2 0 0 0 0
5 21 1 0 0 0 0
6 20 2 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 51 1 0 0 0 0
8 31 2 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
4.2 InChl
InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)
4.3 InChlKey
XSMSNFMDVXXHGJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=CC=C(C=C2)NC3=NC(=CN4C3=NC=C4)C5=CC6=C(C=C5)C=NN6
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
