3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-1.4280 1.6482 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8504 -3.0069 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6654 2.0065 0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 0.0245 0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 -0.6371 -0.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5478 0.5232 0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7382 0.6857 -0.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7617 -0.2620 0.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8717 -2.0207 0.1459 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7798 -0.3371 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 -2.3489 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 -1.6782 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 2.0039 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 1.2456 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 -0.8134 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9674 0.4449 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 1.8757 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 -2.6623 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 3.3081 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 -0.5765 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2997 0.4378 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 0.5901 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7703 -0.5266 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -2.1047 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2503 -2.1136 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 -3.4393 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 -0.3789 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9881 -0.5668 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0785 -1.8970 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3967 2.6598 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4487 -3.0844 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3187 -3.2861 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 -2.2124 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 -3.3166 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 4.0978 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0896 3.6318 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 3.2280 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
17 30 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1
4.3 InChlKey
YMUOZXZDDBRJEP-XUNJKSNWSA-N
4.4 Canonical SMILES
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O
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 |
| 倒卵叶蒲公英根 |
Obovaleaf Dandelion Root |
Taraxacum obovatum |
| 蒲公英 |
Mongolian Dandelion |
Taraxacum mongolicum |
| 洋蓍草 |
Common Yarrow |
Achillea millefolium |
| 一枝蒿 |
Alpine Yarrow |
Achillea alpina [Syn. Achillea sibirica ] |
7. 相关靶点
8. 相关疾病
