3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-0.1111 -0.6593 -1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 -1.5687 1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1787 -2.0452 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 -1.0641 1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 -0.9758 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 0.2301 -0.3331 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5136 0.9303 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0155 1.2371 -0.5759 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5828 2.1975 0.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1269 -0.5155 0.9900 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6911 -0.0251 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 2.4537 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4137 3.1486 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 -2.1404 -0.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5283 -1.4744 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 0.5674 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9007 2.9635 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 -0.5331 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 -3.6316 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3943 0.9048 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6600 1.2560 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9200 1.6012 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5170 1.8895 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0191 0.1492 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6075 0.3761 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 -0.0389 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 3.1714 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1008 2.1652 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4448 3.9976 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 3.5649 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3966 -2.0231 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -1.5223 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8922 3.8852 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0699 3.2365 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7550 2.3715 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7636 -4.1381 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 -4.1104 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 -3.8050 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 1.6931 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3626 0.4197 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 14 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
4.2 InChl
InChI=1S/C15H20O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1
4.3 InChlKey
IGEBZMMCKFUABB-KPHNHPKPSA-N
4.4 Canonical SMILES
CC1CCC2C(=C)C(=O)OC3C24C1CCC(O3)(OO4)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C
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 |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 芦根 |
Reed rhizome |
Rhizoma Phragmitis |
| 马尾莲 |
root and rhizome of Manyleaf Meadowrue |
Radix et Rhizoma Thalictri |
| 青蒿 |
Sweet Wormwood Herb |
Herba Artemisiae Annuae |
7. 相关靶点
8. 相关疾病
