3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
4.3876 1.3513 -1.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1725 2.5565 0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 0.1842 -0.1643 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2785 -0.3464 0.6085 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5697 0.5167 0.4378 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2417 -0.6555 0.3343 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8099 1.6834 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 -1.8627 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2582 1.9997 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 2.5358 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1382 0.0520 -1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2494 -2.6678 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 -2.1472 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 -0.1578 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 0.0692 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1838 0.3932 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 -0.8590 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7663 -2.9724 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0863 -0.3801 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6102 -1.1121 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7869 0.6381 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1006 1.1810 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 -0.2474 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2900 -0.5193 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 1.7762 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 2.1213 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 -2.2282 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7375 -2.0741 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 2.6357 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 2.1171 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 3.5578 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 2.6194 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 -0.9819 -2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 0.4121 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9562 0.6429 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1105 -2.6080 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4232 -3.7253 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -0.3078 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 0.9182 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5304 0.7602 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 0.0392 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 -0.9202 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4685 -0.6232 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 -0.6172 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7373 -1.9487 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 -2.6486 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 -4.0236 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6597 -0.9092 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 -0.8573 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5378 -2.1940 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 1.1188 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9219 0.6651 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2400 1.1140 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4727 3.0245 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 22 1 0 0 0 0
2 54 1 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 18 2 0 0 0 0
14 17 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
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
4.2 InChl
InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,14,17-18,21H,2,5-9,11-13H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1
4.3 InChlKey
FSLWKIHHQUNBQK-AKZLODSSSA-N
4.4 Canonical SMILES
CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C=O)C
4.5 lsomeric SMILES
C/C(=C\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C=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
7. 相关靶点
8. 相关疾病
