3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.1484 2.6534 1.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 2.2572 -0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 -2.8141 -0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 -2.4299 0.3619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2486 0.5814 0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4710 -0.7243 -0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8169 0.4750 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9186 -1.8476 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6745 1.7980 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2855 -0.9644 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 -1.6824 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 -0.4790 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 2.0119 -0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7491 -1.1752 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 0.7444 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4091 1.4337 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4274 0.8987 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -1.6594 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0866 0.9337 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 -0.0726 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4191 -1.4470 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4576 0.0280 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0567 0.6434 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 0.8370 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0079 0.7482 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2160 -1.9253 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 -2.8207 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2434 2.6990 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7579 1.6646 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4073 -1.5605 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2803 -0.9445 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7153 -2.6702 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 -1.1299 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 2.7038 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 -2.0525 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 -1.4674 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5049 -0.3935 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 2.4731 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5048 1.3969 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0719 1.1696 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 0.3301 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5129 0.7432 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 1.9607 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6043 3.5086 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9123 -0.9628 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 2.8016 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7520 0.0882 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1513 0.6127 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7710 1.6913 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9330 0.8235 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3957 0.4139 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5420 1.8864 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 44 1 0 0 0 0
2 19 1 0 0 0 0
2 46 1 0 0 0 0
3 18 2 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 25 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
4.2 InChl
InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21-22H,6-9H2,1-5H3/t11-,12+,20+/m1/s1
4.3 InChlKey
WAZYPYJGZYLHHT-JGRMJRGVSA-N
4.4 Canonical SMILES
CC(C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2O)(C)C)C)O
4.5 lsomeric SMILES
CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2O)(C)C)C)O
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
