3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-0.1697 0.7882 1.6493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 -0.6587 -0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3589 -0.5523 1.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -1.9744 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7163 -0.8571 -0.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1643 1.7158 -0.5567 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0488 0.4805 -0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8384 1.5531 0.6176 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0257 0.3624 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 0.4995 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 3.0494 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 0.9309 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0866 0.0581 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 0.1944 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 -0.1500 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 -0.2826 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9768 1.5827 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9041 0.1677 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0479 -1.8585 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7724 -0.8087 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1988 1.0284 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 -0.1707 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2589 -1.1865 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5526 -1.9984 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2930 -1.9132 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 1.7091 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0771 2.5270 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5217 0.7324 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 3.1309 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 3.8869 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 3.1743 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0378 0.0179 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9620 -0.8166 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6665 2.5309 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9616 0.8809 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 0.5208 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 -2.6730 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 -2.0598 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0312 -1.9544 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8300 1.5285 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6463 -1.5914 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3919 -2.0277 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5737 -2.9083 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5034 -2.8857 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9420 -1.5557 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,3aS)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
4.2 InChl
InChI=1S/C20H20O5/c1-4-5-14-10-20(22-3)12(2)19(25-18(20)9-15(14)21)13-6-7-16-17(8-13)24-11-23-16/h4,6-10,12,19H,1,5,11H2,2-3H3/t12-,19+,20+/m1/s1
4.3 InChlKey
GGRIWHJBFXFKGS-CFGAKRJMSA-N
4.4 Canonical SMILES
CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@]12OC)CC=C)C3=CC4=C(C=C3)OCO4
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 |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
| 山菊 |
Hance Pepper |
Piper hancei |
| 辛夷 |
Magnoliae Flos |
- |
7. 相关靶点
8. 相关疾病
