3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-3.6845 -1.3481 1.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2475 0.8537 1.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6647 0.5029 -0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7361 -0.4598 -0.6617 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2177 0.0257 -0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7691 -0.0169 -0.4380 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8954 1.9356 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 -1.9299 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3328 1.4829 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 2.4302 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 0.5485 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0980 -2.4067 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9477 -1.4750 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 0.9048 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 -0.8397 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7767 -0.0766 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 -1.9473 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2334 0.3773 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 0.4786 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6949 1.1894 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5997 -0.1161 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8704 -0.1134 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 -0.4409 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7794 -0.0251 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 1.9641 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 2.6540 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 -2.5999 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 -2.0689 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3459 1.8741 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 1.5068 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 3.4147 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 2.5901 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -0.4307 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 1.2268 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 0.9217 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -2.4578 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 -3.4297 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 1.8986 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9449 1.0222 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1755 -0.4381 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 -0.8580 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2302 -1.8770 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 -1.3314 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 -3.0059 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 -0.1098 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 -1.4346 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 1.6885 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 0.4823 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4531 1.9710 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4018 -0.6149 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6399 -0.5928 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1832 0.3494 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 46 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20-/m0/s1
4.3 InChlKey
YGBZFOQXPOGACY-VWVSFFKRSA-N
4.4 Canonical SMILES
CC(=CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)C=C
4.5 lsomeric SMILES
C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)/C=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
7. 相关靶点
8. 相关疾病
