3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
5.3950 -2.0772 1.5258 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5151 -0.3745 -1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3775 -1.3117 -1.5934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 1.7602 -0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4246 0.5406 0.3430 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9211 -0.2284 0.3667 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 0.7359 0.1567 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8141 -0.4028 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5367 0.2226 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 0.2399 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 2.3327 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 2.8037 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2384 0.3540 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3047 -1.2501 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 -0.3661 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 0.6540 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 -0.7422 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 -0.4747 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 -0.7803 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 0.7799 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1737 -2.2045 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 -0.6843 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5481 0.4731 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6268 1.1919 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 1.0584 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9822 3.1300 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4461 2.7632 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4158 1.6002 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 3.2458 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 3.6136 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 2.4461 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0500 -1.1698 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 1.2111 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1287 -0.2738 2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 -0.8301 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8872 -1.3382 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 1.3351 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6911 -2.9689 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3540 0.7627 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9109 -0.4218 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 9 2 0 0 0 0
3 22 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 17 2 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 21 2 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide
4.2 InChl
InChI=1S/C17H17N3O2S/c1-20(2)15(12-6-8-23-10-12)17(22)19-13-3-4-14-11(9-13)5-7-18-16(14)21/h3-10,15H,1-2H3,(H,18,21)(H,19,22)
4.3 InChlKey
VDYRZXYYQMMFJW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(C1=CSC=C1)C(=O)NC2=CC3=C(C=C2)C(=O)NC=C3
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
