3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
1.5504 3.1365 -0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 -2.0838 -2.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6221 0.4220 1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2595 -1.0769 1.5759 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 -2.4726 -0.4851 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3494 -1.4240 1.3015 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1316 -1.5735 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 -2.3438 -1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -0.1922 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 -3.2303 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6560 0.0935 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -2.0900 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 -1.2358 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 0.8457 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 0.1779 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1004 0.7422 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6906 1.3703 1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 -1.9667 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2441 2.1278 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 -1.9521 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 -0.0897 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 2.3839 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5147 0.9951 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4699 2.0874 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 -2.2889 2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 2.3361 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8596 2.8810 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 4.4208 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3384 -2.9707 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 -1.6471 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0237 -3.7933 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6748 -3.9513 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 -3.0865 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8469 -1.1736 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 0.6585 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2777 -2.2940 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2553 1.5696 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 -3.0027 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0206 3.3593 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7492 0.6050 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 2.5341 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 -2.6658 2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 -1.7577 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4500 -3.1287 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4061 2.9545 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1440 3.9236 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 5.0998 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 4.8195 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1711 4.4090 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 28 1 0 0 0 0
2 18 2 0 0 0 0
3 21 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 36 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 17 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
14 19 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 23 2 0 0 0 0
16 21 1 0 0 0 0
16 24 2 0 0 0 0
17 22 2 0 0 0 0
17 37 1 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 27 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
4.2 InChl
InChI=1S/C22H21N3O3/c1-25-13-19(16-5-3-4-6-17(16)22(25)27)21(26)23-10-9-14-12-24-20-8-7-15(28-2)11-18(14)20/h3-8,11-13,24H,9-10H2,1-2H3,(H,23,26)
4.3 InChlKey
RYAMHGHJNGWYSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C2C1=O)C(=O)NCCC3=CNC4=C3C=C(C=C4)OC
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
