3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-1.6244 -2.8390 0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 -2.9803 -0.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4699 -0.6896 -1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0841 -0.4119 2.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 3.1643 -0.3815 N 0 0 2 0 0 0 0 0 0 0 0 0
4.5754 0.1117 -1.8514 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 0.7579 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6806 0.6777 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 2.1027 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5046 1.9296 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 3.2194 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 -0.4072 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 -0.5723 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 -1.6165 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 -1.6969 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 4.3374 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2981 -0.3766 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 -3.6987 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 -0.2582 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 -0.0635 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6385 0.0208 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -0.1964 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4272 0.1333 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4225 -1.4609 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.0106 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 0.0175 1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8215 0.2430 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9764 0.1994 -3.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6638 0.1264 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4256 0.2374 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2918 2.0676 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0504 2.3478 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0203 1.8575 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2654 1.9648 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4454 3.1309 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 4.1790 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 4.4142 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1912 4.3049 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 5.2547 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2561 -4.2667 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 -4.4019 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 -0.2185 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2955 -0.2378 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 -0.0457 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3764 -2.5089 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4195 -1.0792 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2707 -1.3737 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 -0.0680 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4205 0.3298 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 1.1498 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6370 -0.6425 -3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0929 0.1554 -3.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1562 0.1244 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5069 0.3210 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 17 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 3 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 25 2 0 0 0 0
21 23 1 0 0 0 0
21 26 2 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 44 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one
4.2 InChl
InChI=1S/C24H24N2O4/c1-25-11-10-17-18(13-25)22(28-3)24-23(29-14-30-24)21(17)20(27)9-8-15-12-26(2)19-7-5-4-6-16(15)19/h4-9,12H,10-11,13-14H2,1-3H3
4.3 InChlKey
FQCJANPELUGHCL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=C(C1)C(=C3C(=C2C(=O)C=CC4=CN(C5=CC=CC=C54)C)OCO3)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
