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
-4.7244 -0.5325 2.2931 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 1.1370 1.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 0.8424 -0.3396 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 -0.4920 -1.6148 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9612 -2.2833 -0.6512 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 0.6483 0.4452 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0232 -1.9962 1.2875 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7526 -0.0582 2.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5902 0.3689 -2.0366 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6518 -0.0324 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1209 -1.2798 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 -1.7761 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 -0.9542 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 0.4273 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 0.2516 -3.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7767 2.1992 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 -0.3437 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7350 -3.0737 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8989 -1.4252 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3728 -1.2001 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3068 2.6180 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 3.0930 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 -3.5422 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 -2.7190 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0492 -1.0419 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 3.9310 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 4.4057 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0991 4.8248 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9436 -2.7255 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 0.7287 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 1.3970 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -1.9766 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 -1.2754 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2776 0.6181 -4.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 0.8507 -3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 -0.7797 -3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2919 -3.7320 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2732 1.9342 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 2.7900 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 -4.5497 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 -3.1075 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4980 4.2567 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 5.1029 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7191 -2.6874 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 5.8471 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5608 -3.5796 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 1.5357 2.2638 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-[(1S)-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-/m0/s1
4.3 InChlKey
SJVQHLPISAIATJ-ZDUSSCGKSA-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
