3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
0.2052 2.3238 0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1724 0.5975 -1.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 1.1185 -1.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 -0.0492 -0.3275 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1191 0.9681 0.7443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4268 1.7231 0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0112 -0.6059 -1.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1071 -1.2257 0.1486 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4154 1.4545 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 0.5674 -1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -1.5547 -0.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4180 -2.0388 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 -2.6201 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9630 2.3309 1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 -0.5342 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 0.4999 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9571 -2.2516 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3705 -0.7035 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3647 0.8343 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 -1.1883 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 -1.9099 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 0.9692 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 2.4012 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2483 1.1816 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6930 0.2005 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1979 -0.9636 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0646 -2.8572 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 -1.4343 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 -3.1489 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -3.3744 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5059 3.2553 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 2.5757 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 1.6399 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 -2.9453 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 -2.8225 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 -1.5306 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2851 -1.4627 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2660 -0.0915 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 17 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 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 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
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
4.2 InChl
InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1
4.3 InChlKey
QWQSMEDUZQDVLA-KPHNHPKPSA-N
4.4 Canonical SMILES
CC1CCC2C(=C)C(=O)OC23C1CCC4(C3O4)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@]23[C@H]1CC[C@@]4([C@H]3O4)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 |
7. 相关靶点
8. 相关疾病
