3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
4.8976 -0.7246 -0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 3.0758 0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8389 -0.7273 1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6203 0.7151 0.0814 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4423 -0.4275 -0.5557 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1775 0.7650 -0.4294 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5265 -0.5812 -0.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7715 -1.7619 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8461 -0.1426 0.0593 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5078 1.9426 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 -1.7985 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 -0.5909 -0.6102 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9499 1.4030 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6075 1.9272 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -0.3416 -2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 1.9668 -0.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7600 0.6509 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7010 -1.8996 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 -0.5874 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -1.8381 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 0.5974 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7569 -0.6732 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0980 -0.9494 2.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 0.5461 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 0.9097 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5617 -0.6650 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 -1.9285 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3049 -2.6026 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3190 2.7025 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 2.4102 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2080 -1.8711 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1370 -2.7258 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 -0.5555 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 1.7269 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 1.8277 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1138 2.8815 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6233 1.8499 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5538 -0.3719 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -1.1853 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0242 0.5740 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0092 2.1611 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 -2.1201 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 -2.7386 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7414 -0.3699 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6558 -2.7614 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4907 -1.7251 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5218 1.4796 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2069 3.8809 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1973 -1.2706 3.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 44 1 0 0 0 0
2 16 1 0 0 0 0
2 48 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 3 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C20H26O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,10,13-15,17-18,22-23H,4-9,11H2,2H3/t13-,14-,15-,17+,18+,19+,20+/m1/s1
4.3 InChlKey
RONQVEAZNZIVHW-KLEXHFHZSA-N
4.4 Canonical SMILES
CC12CCC3C4CCC(=O)C=C4C(CC3C1CCC2(C#C)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4[C@H](C[C@H]3[C@@H]1CC[C@]2(C#C)O)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
