3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
4.6025 0.6599 1.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 0.1903 0.3416 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8306 -0.2876 -0.4103 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1164 0.5951 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 1.7005 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6819 -0.6428 -0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0604 -1.8050 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 2.0864 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 2.5554 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5792 -0.0240 1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 -2.6249 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 -2.1384 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1627 0.2303 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8267 0.4105 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 -0.1892 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -2.9955 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 0.2961 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 0.7257 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2805 1.2572 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 -0.1710 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 1.8394 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 2.0892 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 -0.4848 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 -2.1407 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2755 -2.0379 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6136 2.7239 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 2.2600 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 2.5618 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 3.5958 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7836 -1.0619 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 0.2506 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 0.5949 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -2.5526 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 -3.6825 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 0.2594 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5844 -0.7677 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0018 0.9364 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7933 0.9299 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0341 -0.6430 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2690 0.8228 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 -0.2659 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1740 -2.6892 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9872 -4.0468 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 0.3894 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2318 0.7290 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 2.3278 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9211 1.1040 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
4.2 InChl
InChI=1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/b9-8+/t15-,16-,18+/m0/s1
4.3 InChlKey
GWLGWWOKIBLQJF-YGUYEABBSA-N
4.4 Canonical SMILES
CC(=O)C=CC1C(=C)CCC2C1(CCCC2(C)C)C
4.5 lsomeric SMILES
CC(=O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(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
