3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.9877 -0.6010 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8059 -0.1288 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6186 0.5155 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 -0.3084 -0.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7374 0.8620 0.1704 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7245 0.8651 -0.2840 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3962 -0.4703 0.1319 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9733 0.0341 0.1146 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9148 -1.6244 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 2.0872 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5777 -1.7107 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 -0.5326 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0489 1.5744 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 2.0445 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5774 -0.3209 -1.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5921 0.8026 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6566 -1.6115 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 1.9417 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 -0.3289 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0500 0.8015 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1209 -1.6799 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7450 -0.3104 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2753 -0.2679 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 -0.6243 2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2310 -1.0087 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 0.7593 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 0.9631 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4241 -0.4872 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 -1.7150 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4481 -2.4867 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4214 2.8919 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 2.4885 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9863 -2.6110 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6843 -1.8635 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 -0.8102 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 1.8606 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5672 2.0678 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 2.9794 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 2.1125 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1394 -1.1874 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5807 -0.3818 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 0.5720 -2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6027 -1.4032 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 -2.5994 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5414 2.8662 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 1.7504 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 0.6262 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6616 -2.3779 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 -2.0238 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4696 -0.8865 3.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1104 -2.0852 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2565 -0.7340 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0541 -0.7376 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 23 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 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 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 3 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 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-13-methyl-3-oxo-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,5,17-20H,6-13H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
4.3 InChlKey
KDYGOTULHKNOFI-ZCPXKWAGSA-N
4.4 Canonical SMILES
CC(=O)OC1(CCC2C1(CCC3C2CC=C4C3CCC(=O)C4)C)C#C
4.5 lsomeric SMILES
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@H]3CCC(=O)C4)C)C#C
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
