3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.8196 -1.2915 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 1.7118 0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 -1.3387 0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4408 0.7645 -0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5688 -0.4862 0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8669 -0.2928 -0.2076 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7631 2.0867 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4585 0.9733 0.3944 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8257 0.5992 0.5832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7094 2.2150 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 -1.7977 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 0.8702 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5353 -0.6923 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 0.7350 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6187 -1.8590 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0752 -0.7359 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4620 -3.0448 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 1.5833 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 -0.5002 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8646 -0.2818 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 2.9590 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 2.1367 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4054 0.9213 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6893 0.5839 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1438 3.1082 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7887 2.3559 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 -0.0020 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6747 0.9724 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2209 1.7508 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2760 -0.9560 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1137 -0.5286 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1061 -2.8056 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 -3.2483 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 -3.9263 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 -2.9468 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9592 1.6502 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6537 2.6497 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8418 1.2380 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 36 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 9 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 10 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 14 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 32 1 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
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
(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
4.3 InChlKey
PLSSEPIRACGCBO-PFFFPCNUSA-N
4.4 Canonical SMILES
CC1=CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O
4.5 lsomeric SMILES
CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)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 |
| 川木香 |
Common Vladimiria |
Vladimiria souliei [Syn. Jurinea souliei] |
| 连钱草 |
Glechomae Herba |
- |
| 米花豚草 |
Denseflower Ragweed |
Ambrosia confertiflora |
| 木香 |
Common Aucklandia Root |
Radix Aucklandiae |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
| 羌活 |
Root and rhizome of Incised Notoptergium |
Radix et Rhizoma Notopterygii |
| 生姜 |
Fresh Ginger |
Rhizoma Zingiberis Recens |
| 檀香 |
Sandalwood |
Lignum Santaii Albi |
7. 相关靶点
8. 相关疾病
