3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-0.2293 -2.9623 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1496 -3.1736 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 -0.9825 -1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9130 1.5777 -1.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6869 -1.9008 0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 2.8221 0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8908 0.0862 1.2667 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2125 0.5809 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 1.9370 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 0.4541 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4510 -0.5497 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 2.7999 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 -1.7682 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 -0.7974 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 1.6599 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 -1.8883 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 -0.4756 1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6154 4.0420 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0635 -3.8487 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 -0.6860 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0266 -1.2553 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9225 0.0399 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1180 -0.6313 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 1.3926 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1917 0.0501 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 2.0742 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0696 1.4030 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2816 1.9044 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1370 2.3942 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 2.4165 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 3.8230 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5464 0.1143 2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0227 -1.4691 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9119 4.8745 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 3.9602 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 4.2253 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4428 -4.3449 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4810 -4.6102 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 1.0771 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 -1.2498 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2832 -0.4928 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 -2.2437 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2342 -1.6841 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8779 1.9449 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 -0.4722 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7769 3.1258 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9049 1.9333 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 15 2 0 0 0 0
5 20 2 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
14 16 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide
4.2 InChl
InChI=1S/C20H20N2O5/c1-22-9-8-13-14(10-21-19(23)12-6-4-3-5-7-12)16-18(27-11-26-16)17(25-2)15(13)20(22)24/h3-7H,8-11H2,1-2H3,(H,21,23)
4.3 InChlKey
GXOZYNAMEBMGJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=C(C3=C(C(=C2C1=O)OC)OCO3)CNC(=O)C4=CC=CC=C4
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
