3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-4.9935 -0.4431 -0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4480 -2.5559 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3111 -2.5789 -0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 -0.3748 0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4670 0.9697 -0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8092 -0.1902 -0.3096 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0363 0.9430 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 1.0592 0.3229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7899 2.1817 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 2.3273 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3770 -1.5236 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 -0.2735 -0.7247 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9504 1.2378 -0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6838 -0.7440 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8716 -1.5429 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 -1.4225 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5101 0.9460 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6526 2.2144 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -0.0251 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 -1.2357 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1304 1.6350 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1379 0.1239 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0641 -0.7277 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 1.1230 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7736 -0.0461 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5063 0.9081 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 2.1041 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 3.1114 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 2.5741 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 3.1779 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -2.5044 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 -1.4293 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 -0.1305 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 2.0534 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 0.0940 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6515 -1.1157 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 -1.5535 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0073 1.7178 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5852 1.1540 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3603 -0.0143 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 3.1205 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2901 2.3517 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7460 2.1504 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 -2.1427 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 2.6128 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1928 1.7150 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 0.9046 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3201 -1.1440 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4418 0.9903 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1090 -0.5571 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8345 -1.5977 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 48 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 21 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
16 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aR,4bR,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-2,4,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5-dione
4.2 InChl
InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m1/s1
4.3 InChlKey
DGUIKAVSMBLZCL-MKSLXUROSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(CC(=O)[C@H](C3(C)C)O)C
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
