3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
1.8763 2.2124 -1.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7027 -2.7186 1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 1.8558 -0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5258 0.7023 -0.2323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9586 1.4583 0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2738 0.0846 -0.5103 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8181 -0.1606 -0.6580 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0962 -0.1349 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 1.5413 -0.3942 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4196 -0.0889 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 2.7723 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5319 1.4796 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 2.6469 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4677 0.0434 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6444 -0.2225 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0488 1.2657 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0404 -1.6249 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4681 0.7992 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4648 -2.1215 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0811 0.7745 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3759 -0.7953 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8929 -1.9569 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 0.1475 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 -0.5992 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5305 0.0636 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2564 -1.9885 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7093 -0.6645 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4350 -2.7165 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6616 -2.0544 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5091 2.4450 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5080 2.2357 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 -0.7017 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 -1.1833 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6357 0.1645 -2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6143 0.7419 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 -1.0052 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 2.4552 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 3.8075 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 2.4451 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0630 0.7079 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 3.6075 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 2.3963 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3002 -0.6817 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 -1.0468 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0119 0.3077 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 2.1470 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4232 1.2169 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 -2.2984 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 -1.7284 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3428 1.8516 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0435 0.6630 -2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5478 0.6295 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5099 -3.1861 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1737 -1.5891 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 -0.6306 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0047 2.2272 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5839 1.1467 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 -2.5186 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6643 -0.1491 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3981 -3.7988 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5793 -2.6214 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 56 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 14 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 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 21 2 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 23 3 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C27H32O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,18,22-24,29H,8-9,11-15,17H2,1-2H3/t22-,23+,24-,25+,26-,27+/m1/s1
4.3 InChlKey
RRBUVKVCPPYRAS-XBGJXXGBSA-N
4.4 Canonical SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@]4(C#CC5=CC=CC=C5)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
