3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
3.5048 -0.3621 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 -2.1625 -0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -0.2070 -0.7878 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8934 -1.2088 0.3673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1701 0.0165 0.0968 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2959 0.2504 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 -0.5642 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 1.0086 -0.3143 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1267 -1.5515 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 0.5650 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9272 -0.3321 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7877 -0.9331 -1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9912 1.2070 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 -0.9706 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 1.9560 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 1.0319 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 2.2566 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -2.1532 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 1.2972 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 -0.3336 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1452 0.2095 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -1.3108 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4121 1.6095 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 -2.1300 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7814 -2.2038 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9633 0.0407 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 1.4469 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8515 -0.6595 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3663 0.2407 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8082 -1.2599 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 -0.2937 -2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 -1.8263 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5769 2.2918 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 1.4853 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9147 2.8500 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 1.5818 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1278 1.3128 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5888 2.3580 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 3.0510 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 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
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
4.2 InChl
InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1
4.3 InChlKey
OVXAYHNZXBOVPV-QMGNLALYSA-N
4.4 Canonical SMILES
CC1CCCC2C1(CC3(C2)C(=C)COC3=O)C
4.5 lsomeric SMILES
C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)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 |
| 长果罂粟 |
Long-headed Poppy |
Papaver dubium |
| 蜂斗菜 |
Japanese Butterbur |
Petasites japonicus |
| 金字塔形千里光 |
Pyramidal Groundsel |
Senecio pyramidatus |
| 驴蹄草叶橐吾 |
Marshmarigold-like Goldenray |
Ligularia calthaefolia |
7. 相关靶点
8. 相关疾病
