3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
4.6753 0.9088 0.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2801 0.1543 0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 0.4697 0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5435 -0.7937 -0.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0450 -0.8039 0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7358 0.1409 0.1625 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6263 1.7100 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4207 -1.9385 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 0.4517 -0.3411 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8555 -1.3693 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 1.7605 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 0.6357 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 -2.0608 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 0.4145 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 0.3509 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 -0.8418 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -2.0686 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9045 1.5672 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 -0.9214 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 0.5217 -2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2955 1.4761 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9237 0.2359 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 -0.8082 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0906 -0.7605 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8086 1.7119 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 2.6289 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 -2.8213 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 -2.2453 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 0.3708 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3149 -1.5188 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 -1.9106 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1362 1.9945 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 2.6004 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 1.5479 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 0.7156 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5892 -0.1984 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 -2.9919 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 1.8495 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 -2.9848 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 2.5544 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 -1.8852 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8786 2.3860 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 0.6733 -3.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6444 1.0498 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 22 1 0 0 0 0
2 44 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 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 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 2 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 20 3 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,4-7,12,16-18,21-22H,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
4.3 InChlKey
CLXHHBFTRYNQBO-SLHNCBLASA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)C=CC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)C=CC4=C3C=CC(=C4)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
