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
1.8103 1.3271 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 -1.7302 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 1.4169 0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 -0.7638 -0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5480 0.4785 0.2898 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8964 0.3108 -0.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7162 -2.0951 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 -0.9557 0.3859 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7978 -0.6510 0.5743 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7648 -2.1868 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 1.7642 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5099 0.6820 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 -0.8203 -1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 1.8957 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 -0.6789 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 0.7952 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8172 2.7117 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9049 -1.5002 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4910 0.4932 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 0.3079 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2528 -2.9592 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 -2.1927 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -0.9358 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 -0.7249 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 -3.0936 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 -2.2786 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4211 0.7417 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8619 0.7085 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 0.0724 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6691 -0.9185 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2313 -1.6811 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4790 1.9911 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 2.8039 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4886 -1.6173 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 2.6321 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 3.5995 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 -2.5687 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9030 -1.1301 -0.4763 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 34 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 13 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 15 1 0 0 0 0
8 23 1 0 0 0 0
9 12 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 14 1 0 0 0 0
11 17 2 0 0 0 0
12 14 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
13 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 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
(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[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/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1
4.3 InChlKey
FKBUODICGDOIGB-PFFFPCNUSA-N
4.4 Canonical SMILES
CC12CCC3C(C1C(=C)CCC2O)OC(=O)C3=C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O)OC(=O)C3=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 |
| 川木香 |
Common Vladimiria |
Vladimiria souliei [Syn. Jurinea souliei] |
| 霍香 |
Wrinkled Gianthyssop |
Agastache rugosus |
| 连钱草 |
Glechomae Herba |
- |
| 木香 |
Common Aucklandia Root |
Radix Aucklandiae |
| 云南含笑 |
Yunnan Michelia |
Michelia yunnanensis |
7. 相关靶点
8. 相关疾病
