3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
1.3903 -2.8508 0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3620 0.2399 -1.7008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 -1.4223 0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4648 0.2135 -0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 0.7556 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 -0.5358 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 -0.1490 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 0.3912 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1411 0.9314 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 -0.7199 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -1.7087 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 1.8623 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 -0.0120 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 1.6785 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 0.0500 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9895 0.0570 1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3671 0.7360 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0105 -0.5059 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 0.1802 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3730 0.1873 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1701 0.2488 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7689 0.3728 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 1.9409 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 -1.7212 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 2.8741 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 -2.2030 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 2.5518 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 -0.0032 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3820 0.0099 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5313 1.8079 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3413 0.2366 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9645 0.5820 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9534 -1.5863 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0609 -0.2447 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4653 -0.2652 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8286 0.2406 2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2371 0.3499 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2321 0.4046 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0183 1.3150 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1865 -0.4960 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(dimethylamino)-3-(3-methoxyphenyl)-2H-isoquinolin-1-one
4.2 InChl
InChI=1S/C18H18N2O2/c1-20(2)14-8-7-12-10-17(19-18(21)16(12)11-14)13-5-4-6-15(9-13)22-3/h4-11H,1-3H3,(H,19,21)
4.3 InChlKey
JBKMZSOYRBWLGW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC2=C(C=C1)C=C(NC2=O)C3=CC(=CC=C3)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
