3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-4.7476 -0.5951 1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 2.6637 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1933 -0.5272 0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 -0.3643 0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6453 0.6789 -0.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1388 0.7563 -0.0193 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4982 -0.6319 -0.3265 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8357 -0.1272 0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7481 -1.7463 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 1.9372 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 -1.7619 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 1.4180 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 1.8196 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 -0.0940 2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0169 -0.5938 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 1.9497 -0.4765 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7219 0.6253 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 -0.7313 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7586 -1.7777 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 0.6314 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1521 -1.7559 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 -0.5511 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5033 -1.2222 -2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 0.3829 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0353 1.0163 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -0.8463 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9697 -2.0440 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 -2.5142 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4303 2.5984 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1630 2.5129 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 -1.7054 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1297 -2.7424 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 1.8543 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5733 1.7463 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0527 2.7882 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 1.5399 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6898 -0.8687 2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 -0.0955 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 0.8688 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 2.5368 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6342 -0.2651 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 -2.7454 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6687 1.5721 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7109 3.5404 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6891 -2.6914 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7679 -1.6578 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 -1.4356 0.2057 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 16 1 0 0 0 0
2 44 1 0 0 0 0
3 22 1 0 0 0 0
3 47 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 24 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 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 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
18 23 3 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol
4.2 InChl
InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17-18,21-23H,6-9,11H2,2H3/t14-,15-,17+,18-,19+,20+/m1/s1
4.3 InChlKey
XFBUZQAUNLRYCT-ZPNQOMQUSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CC(C4=C3C=CC(=C4)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)C[C@H](C4=C3C=CC(=C4)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
