3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-1.9949 -1.6991 1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4189 -1.1530 -1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0538 -0.2281 -0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 1.2076 -0.0405 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0691 -0.2896 -0.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1715 -1.3028 0.2071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3213 -0.6040 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 2.1038 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7843 1.5135 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 0.3185 -0.2156 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5963 -0.7321 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 1.7953 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6831 0.2983 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 1.5946 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -2.6006 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 0.0326 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 -0.4411 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9663 0.1862 1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 -0.4137 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 -1.6434 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 -0.5303 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5702 3.1636 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 1.9691 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 1.9592 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3610 2.2772 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4534 0.1355 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9423 -0.2838 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3115 -1.5409 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 2.4224 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0647 2.0968 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7198 0.6338 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4020 -0.1717 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 2.6801 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 1.1461 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8223 1.3046 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7884 -3.3401 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1956 -2.4223 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 -3.0725 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 -0.9113 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1921 0.5277 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9337 -0.0284 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1523 -1.4751 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 39 1 0 0 0 0
2 17 1 0 0 0 0
2 42 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 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
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 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
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/t11-,12-,14-,15+/m1/s1
4.3 InChlKey
FXKCXGBBUBCRPU-GBOPCIDUSA-N
4.4 Canonical SMILES
CC12CCCC(C1CC(CC2)C(=C)C(=O)O)(C)O
4.5 lsomeric SMILES
C[C@]12CCC[C@]([C@@H]1C[C@@H](CC2)C(=C)C(=O)O)(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
7. 相关靶点
8. 相关疾病
