3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.2505 -2.1905 -0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7722 2.4457 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 0.8218 0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5276 -0.5947 -0.3981 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9346 -0.9667 -0.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9292 0.1142 -0.5222 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1008 1.8635 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3353 1.1853 -0.4531 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5425 1.5087 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6054 -1.6040 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4065 0.1284 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 0.8745 1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -0.2084 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9701 -1.2755 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 0.7920 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 -0.2125 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 -2.6817 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 -0.5625 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 -1.1516 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 0.1278 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 2.8572 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0253 1.9547 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 1.2837 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 2.2753 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 1.6113 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 0.3944 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6667 0.1482 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 0.2179 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 0.5718 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1790 1.8893 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -1.2050 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9293 -1.3431 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 -1.9974 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 -2.0396 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2332 3.1375 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2791 1.7823 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3687 0.4431 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1786 0.8977 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 0.7716 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4971 -0.5184 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 -0.9283 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -2.9363 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 -3.3429 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 34 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 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 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
4.2 InChl
InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1
4.3 InChlKey
WKKJGHCXVKEJNU-QRTUWBSPSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C(CCC(=C)C2C1O)O)C
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O)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
