3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
5.2096 1.3567 0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6052 2.1624 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6218 -0.3491 0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8526 0.6418 0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2525 -0.6705 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7938 -0.8540 0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0454 0.3199 -0.5612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2941 0.4913 -0.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0666 1.8119 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 -1.7240 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 1.6953 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 -0.9905 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 -2.1795 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8503 0.7669 1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5299 0.1496 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1982 -2.3628 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 -1.1292 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4166 1.2391 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 -1.2754 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 1.0781 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 -0.1780 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2668 -0.6331 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 -0.8441 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 0.2580 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 0.6952 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2121 1.8380 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4405 2.7692 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 -2.6002 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1263 -2.0715 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 1.8959 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0645 2.4993 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2299 -1.1261 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2199 -1.3911 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 -3.0277 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -2.1950 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2946 1.7199 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 0.7361 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4253 -0.0280 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 -2.6433 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6830 -3.1946 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0987 1.1350 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0506 2.2306 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 -2.2582 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0781 2.9498 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 0.5157 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 41 1 0 0 0 0
2 20 1 0 0 0 0
2 44 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol
4.2 InChl
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
4.3 InChlKey
DILDHNKDVHLEQB-XSSYPUMDSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)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
