3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-4.9043 1.1643 0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -2.1445 -1.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 1.2613 -0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 0.7756 0.9301 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0149 -0.4756 -0.2956 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 3.5603 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 2.6579 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3318 -0.6674 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 -1.4318 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 0.6122 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 -0.7970 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8261 0.6278 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 3.4981 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9589 5.0096 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 0.1142 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6941 -0.1463 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 -0.6955 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 -1.1857 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2457 -2.7739 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6652 -1.4898 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2034 1.2232 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 1.6074 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 -1.1804 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8893 -1.7334 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -3.4630 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4936 -2.8225 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2573 -1.9704 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8002 0.8654 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8234 3.2289 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 3.0270 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 2.6937 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 1.1968 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7577 2.4949 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 4.1783 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 3.7887 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1882 5.6387 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8397 5.0704 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 5.4291 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 -3.3061 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 0.2896 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6162 -1.0096 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 1.6940 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8033 2.4023 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2514 -1.3701 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 -2.3994 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1512 -4.5022 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 -3.3606 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -2.7817 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1643 -0.0768 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2357 1.0474 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0508 1.6894 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 18 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 19 2 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 20 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 23 2 0 0 0 0
17 24 1 0 0 0 0
19 25 1 0 0 0 0
19 39 1 0 0 0 0
20 26 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1-methylindol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
4.2 InChl
InChI=1S/C23H23N3O2/c1-15(2)13-26-14-19(16-7-4-5-8-17(16)23(26)28)22(27)24-20-9-6-10-21-18(20)11-12-25(21)3/h4-12,14-15H,13H2,1-3H3,(H,24,27)
4.3 InChlKey
YTTSQFNJWADIQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CN1C=C(C2=CC=CC=C2C1=O)C(=O)NC3=C4C=CN(C4=CC=C3)C
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
