3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 0 0 0 0 0 0999 V2000
6.8562 3.1467 0.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5527 -1.0188 -0.5471 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 0.3087 0.8633 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 -3.3373 -1.9008 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 -3.3738 -1.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 0.2186 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 3.0362 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 1.0312 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5427 2.3614 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1342 1.8731 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 0.1037 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9885 4.3844 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 -1.5629 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 -0.7253 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4760 -1.6241 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 -2.7795 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3074 -0.8596 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1008 -2.7456 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 -0.2618 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0519 -1.5840 2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 -0.3700 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 -1.7083 2.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 -1.1068 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 -1.2163 2.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3213 0.0891 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 -0.6108 1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3261 0.7492 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6776 2.0735 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9494 0.0661 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6482 2.7116 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9200 0.7043 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2692 2.0271 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7079 0.5070 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8854 2.3977 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5050 2.7148 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9661 1.5059 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 2.0561 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 4.3593 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 4.7279 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0874 5.1373 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3389 3.3405 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 -1.1825 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 -3.2526 -2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 0.3046 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 -2.0570 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 -3.0035 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 -4.2220 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4458 -2.2776 3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 -1.7742 3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6930 -0.6943 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2027 2.6220 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6885 -0.9652 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9201 3.7416 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4037 0.1715 -2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0249 2.5240 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 41 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 11 2 0 0 0 0
3 14 1 0 0 0 0
4 16 2 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
6 21 1 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 42 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
4.2 InChl
InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)
4.3 InChlKey
PKCDDUHJAFVJJB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O
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
