3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
5.8915 0.1990 -1.1286 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 -1.2767 -0.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 -0.7617 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5901 0.6906 0.4888 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 2.3462 -0.9744 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4098 -0.7811 0.9361 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8615 1.7538 -1.1189 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6693 -0.3152 0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 -0.1116 1.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7473 0.2380 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 1.5033 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 1.8890 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 0.9247 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 -0.4719 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 0.1443 2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1322 -2.1163 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 0.3538 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 3.2096 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6965 1.2773 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 1.1620 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -3.1728 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 -2.3704 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2648 3.5605 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 2.5951 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1613 0.8148 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 -4.4836 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 -3.6810 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 -4.7376 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9649 2.6598 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 -1.0419 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8508 -1.1683 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5567 2.2764 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 1.5794 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0957 -0.3776 3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6559 -0.2180 3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 1.2090 2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 3.9759 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 -2.9912 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 -1.5615 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 4.5862 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1384 2.8930 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 -5.3061 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 -3.8791 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 2.8935 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 -5.7581 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 3.5585 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0802 -1.9598 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 14 2 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 20 1 0 0 0 0
5 29 1 0 0 0 0
5 44 1 0 0 0 0
6 17 2 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 29 2 0 0 0 0
8 25 1 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
18 23 2 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
21 38 1 0 0 0 0
22 27 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-chloro-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
4.2 InChl
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m1/s1
4.3 InChlKey
SJVQHLPISAIATJ-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
4.5 lsomeric SMILES
C[C@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
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
