3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
3.3677 1.0554 1.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9597 0.1268 0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 -1.0036 -0.0027 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1396 0.4563 0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5449 -1.9934 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 0.7288 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 -1.2569 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 -0.2737 0.2065 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8569 -1.7238 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2346 1.4500 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 -0.2195 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 -1.2653 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 1.2130 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 -0.0122 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 2.4549 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 0.3763 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8504 -0.1132 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0127 0.5555 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -3.0252 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 -1.9337 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 0.7044 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 1.7444 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7500 -1.2391 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3289 -2.2591 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 -0.1428 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 -2.4063 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -1.9832 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8915 -0.3952 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 -0.3503 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5994 -0.5942 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9393 -1.1384 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 -2.2909 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3705 1.4030 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 1.9099 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1988 2.6442 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9482 3.1214 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 -0.3921 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8239 0.0833 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1153 1.3211 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 39 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 13 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 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)/t12-,13+,15-/m1/s1
4.3 InChlKey
UJQGVDNQDFTTLZ-VNHYZAJKSA-N
4.4 Canonical SMILES
CC12CCCC(=C)C1CC(CC2)C(=C)C(=O)O
4.5 lsomeric SMILES
C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(=C)C(=O)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 |
| 连钱草 |
Glechomae Herba |
- |
| 六棱菊 |
Winged Laggera |
Laggera alata |
| 麦角 |
Ergot |
Claviceps purpurea |
| 木香 |
Common Aucklandia Root |
Radix Aucklandiae |
| 牛蒡子 |
achene of Great Burdock |
Fructus Arctii lappae |
| 新疆蓝刺头 |
Sinkiang Globethistle |
Echinops ritro |
7. 相关靶点
8. 相关疾病
