3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-4.7185 0.5118 0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 -1.1663 -1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8312 -1.0824 1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 -0.4090 0.0003 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7442 -1.4090 -0.4751 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5350 -0.4630 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1945 1.0123 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 0.6953 -1.0281 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1990 2.1504 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 2.0415 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 -0.7973 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 -1.2117 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 1.2898 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -2.8891 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5252 0.2178 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5440 0.5848 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3967 -0.6243 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 1.5485 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 -1.1843 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 -0.4545 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 -1.4251 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 0.6524 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7158 3.1125 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2370 2.1852 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2798 2.1361 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5128 2.8901 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9225 -0.9472 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -1.7253 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -0.0313 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9732 -1.4847 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 -1.8440 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8752 2.3099 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 -3.2267 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -3.5133 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4398 -3.0880 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 2.5144 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4352 1.4243 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -1.9682 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 1 0 0 0 0
2 38 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 14 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
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 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 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H20O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9,11H,2,4-6,8H2,1,3H3,(H,17,18)/t9-,11+,15+/m0/s1
4.3 InChlKey
GAWKUNMREBFQOL-ZVWUFJHRSA-N
4.4 Canonical SMILES
CC1CC(=O)C=C2C1(CC(CC2)C(=C)C(=O)O)C
4.5 lsomeric SMILES
C[C@H]1CC(=O)C=C2[C@@]1(C[C@@H](CC2)C(=C)C(=O)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 |
| 六棱菊 |
Winged Laggera |
Laggera alata |
7. 相关靶点
8. 相关疾病
