3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
4.2530 1.5411 -0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 -0.6560 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9050 -1.5453 1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9419 -2.6141 1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0788 1.5060 0.4650 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1863 0.6301 -0.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2994 1.2587 -0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6840 -0.2397 0.0514 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1120 -0.5905 -0.5199 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4017 1.1631 0.6319 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8325 -0.8374 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -1.1984 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6716 2.9103 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 2.6862 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 2.1674 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 0.8466 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1319 0.4398 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 1.8941 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -2.0122 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1354 -0.5785 -2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7295 0.8199 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 -2.3282 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3359 0.1210 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8166 -1.2794 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 -0.4545 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3156 -1.7838 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6118 -1.8664 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0074 1.2473 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 1.4853 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 -0.3836 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 0.7767 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8479 -1.0347 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 -1.5083 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 -1.2163 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7830 -2.2236 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 3.5737 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5348 3.3726 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7715 3.2697 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 3.0476 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 3.2201 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 2.0200 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 1.8669 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 0.1681 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 0.6524 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 2.1794 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4730 2.5445 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2455 -2.1093 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9266 -2.7809 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 0.3527 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 -1.4020 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1552 -0.6865 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1920 -3.2980 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2786 -2.3834 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0261 0.8777 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 -1.2970 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 -0.3626 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2301 -0.9963 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4166 -1.9220 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1497 -2.7688 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 24 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
10 31 1 0 0 0 0
11 12 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
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
4.2 InChl
InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
4.3 InChlKey
VPGRYOFKCNULNK-ACXQXYJUSA-N
4.4 Canonical SMILES
CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
4.5 lsomeric SMILES
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)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
