3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.7222 -0.6527 -0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0058 -0.1038 0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 -0.3355 -0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5405 0.7717 0.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0653 0.8630 -0.2284 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6278 -0.4976 0.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7506 -0.0933 -0.0653 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6480 -1.6862 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 2.0050 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1426 -1.6935 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1132 -0.4629 -0.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8616 1.4545 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 1.9774 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 -0.1586 -2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8019 0.8671 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 -1.6099 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 1.9400 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9832 -0.6306 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2706 0.9437 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3868 -1.5944 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9701 -0.2354 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 -1.0679 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5556 0.5366 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 1.0945 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6203 -0.6480 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7521 -1.9106 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 -2.5030 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 2.7191 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 2.5301 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -1.7111 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 -2.6353 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1358 -0.6092 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3734 1.8273 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 1.8218 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 2.9505 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4618 1.9092 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8043 -0.9863 -2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 -0.1426 -2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 0.7678 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 -1.5357 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 -2.5813 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 2.8616 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 1.8658 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4345 0.9034 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5966 -0.3237 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9245 -2.3538 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5339 -1.8072 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3385 -1.4559 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 45 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 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 11 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 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 15 1 0 0 0 0
11 16 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 17 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 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 3 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C20H26O2/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/h1,4,15-18,22H,5-12H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
4.3 InChlKey
QGQUHXSBTSDAML-XGXHKTLJSA-N
4.4 Canonical SMILES
CC12CCC3C4CCC(=O)CC4=CCC3C1CCC2(C#C)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H]3[C@H]4CCC(=O)CC4=CC[C@H]3[C@@H]1CC[C@]2(C#C)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
