3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
4.8527 -1.3486 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4204 2.0104 -0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7353 -0.3031 0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2655 0.9850 0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 -1.4261 0.2626 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0416 -0.1994 -0.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6005 1.0109 0.5049 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5660 -0.2255 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 -1.4779 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 -2.6440 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1141 0.9981 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7873 -0.2013 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4707 -2.6559 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 -1.4065 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2478 1.0492 2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 0.9096 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8530 2.1773 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1843 -0.1985 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6432 -1.4154 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7169 0.8883 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3762 -0.2711 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9078 0.9794 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2428 2.1664 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0610 -1.6230 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8119 2.1634 -2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3182 0.0584 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 -0.1082 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2385 1.9389 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0543 -1.6893 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 -2.2989 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 -3.5323 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1804 -2.7134 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3746 -2.7380 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0184 -3.5373 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 1.1027 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 0.1682 2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 1.9300 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8290 1.8223 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 3.1112 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1625 -2.3237 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8003 3.0881 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5671 0.0734 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7649 -0.9034 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 -1.5985 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4919 -2.6242 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4612 1.3385 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9315 2.2127 -2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3681 3.1002 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9907 -0.6272 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4052 -0.0119 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0559 1.0877 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 26 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 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 16 2 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 23 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
22 23 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
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
4.2 InChl
InChI=1S/C21H25NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20+/m0/s1
4.3 InChlKey
PVYYNJAXBCIMNG-FKIZINRSSA-N
4.4 Canonical SMILES
CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)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 |
| 山萆薢 |
Mountain Yam |
Dioscorea tokoro |
| 蛇果黄堇 |
Snakefruit Corydalis |
Corydalis ophiocarpa |
| 石榴皮 |
Pomegrate Rind |
Pericarpium Grati |
| 延胡索 |
Corydalis tuber |
Rhizoma Corydalis |
7. 相关靶点
8. 相关疾病
