3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.2795 2.6932 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 3.5616 -0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 0.8406 0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8093 -1.8088 0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 -2.8578 -0.2246 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.2655 -2.0326 0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5238 -0.5276 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 -2.3925 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -0.0387 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6438 -2.3852 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 0.3690 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0117 -0.9853 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1704 -1.5232 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -0.1685 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6974 1.7465 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0756 1.3376 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 -4.2807 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0069 2.2252 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -2.0593 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0752 0.6038 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 0.0592 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 -1.2694 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 3.0477 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 4.2842 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 1.5612 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 -2.2122 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 -2.2669 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 -3.4389 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 -2.3889 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4941 -3.0451 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 -0.5976 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 -1.0376 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0938 1.7158 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 -4.4534 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4428 -4.7134 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 -4.8534 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6234 -3.0990 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 1.6264 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9026 2.1605 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 3.6871 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1482 3.6081 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4400 -1.1358 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 3.9013 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 5.3338 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 4.2210 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3910 2.2826 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 0.8783 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9167 2.1066 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
4.2 InChl
InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1
4.3 InChlKey
ZFLRVRLYWHNAEC-AWEZNQCLSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 番荔枝 |
Custard Apple |
Annona squamosa |
| 延胡索 |
Corydalis tuber |
Rhizoma Corydalis |
7. 相关靶点
8. 相关疾病
