3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
4.6308 0.4561 -1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6362 3.1205 -0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2642 -0.7573 1.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4001 1.3412 1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8304 -0.7957 -0.1762 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7618 0.3978 -0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5755 -0.5476 -0.8504 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2891 0.1969 -0.3300 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4239 -2.1241 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2126 1.7433 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 -1.1868 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8853 -2.3368 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1494 0.8088 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 -1.6880 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 -0.9017 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2294 1.9825 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -1.2822 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5016 -0.0409 -0.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1304 1.2642 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 1.0348 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6413 0.3535 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9696 -0.3879 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 -1.5007 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 0.8502 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6818 0.4434 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4102 -0.5202 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -2.1447 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8468 -2.9811 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 1.8324 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 2.5689 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 -1.1901 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8099 -1.3866 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9750 -2.5103 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 -3.2622 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 -2.5729 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6263 -1.9930 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1575 -0.0411 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1123 -1.7940 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 -0.9893 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6860 -2.1327 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 -1.0562 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 1.2777 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 2.2725 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2031 1.0633 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7847 2.0427 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1253 -0.7457 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3254 0.7523 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8160 -1.3012 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4819 -1.6162 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 -2.4734 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 1.6101 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 0.5827 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3483 1.3093 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4982 -0.6767 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 47 1 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 54 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H30O4/c1-12(2)20(24)9-6-14-13(11-20)15(21)10-16-18(14,3)7-5-8-19(16,4)17(22)23/h11-12,14,16,24H,5-10H2,1-4H3,(H,22,23)/t14-,16+,18+,19-,20-/m1/s1
4.3 InChlKey
UFEHYRPBLFGEJW-IZHFEEFNSA-N
4.4 Canonical SMILES
CC(C)[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CCC[C@@]3(C)C(=O)O)C)O
4.5 lsomeric SMILES
-
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
