3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-4.7668 0.8480 -0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2598 0.0944 0.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5170 -0.4997 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2837 0.5064 -1.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3620 0.4099 -0.2950 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6448 -0.9120 0.0535 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1411 -0.8710 -0.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5118 0.2824 0.5837 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8429 0.0093 -0.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7599 1.5197 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 -1.9745 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2346 1.6284 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9289 -1.4284 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0168 0.3921 0.2028 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5328 -2.2099 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 0.8271 -1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 -0.9656 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7745 1.3756 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0279 -2.1228 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1991 -0.0042 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2540 1.4851 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 -0.9659 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8804 0.1456 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 0.4754 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 -0.0156 2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9333 1.4462 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8444 0.2948 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3356 0.2289 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 -1.0965 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -0.6871 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 0.0184 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9518 1.3241 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2270 2.4858 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4112 -2.9462 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 -2.1134 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 2.0578 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1311 2.3509 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3538 -1.4451 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5445 -2.0972 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 0.7785 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 -2.9556 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1780 -2.5852 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 0.0961 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 1.7839 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 0.9556 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 1.0464 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 2.3779 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 -3.0721 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7920 2.0012 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 2.1007 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6767 -1.9139 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 -0.0257 3.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6381 1.4538 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8351 2.4439 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9806 1.1380 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6247 -0.7497 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6741 1.0264 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8084 0.3653 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 24 2 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 3 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 51 1 0 0 0 0
24 26 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C24H30O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,6,14,19-22H,7-13H2,2-4H3/t19-,20+,21+,22-,23-,24-/m0/s1
4.3 InChlKey
YEYKVQBNDAWJJW-ZUYVPRDGSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC2=CCC3C(C2CC1)CCC4(C3CCC4(C#C)OC(=O)C)C
4.5 lsomeric SMILES
CC(=O)OC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]4([C@H]3CC[C@]4(C#C)OC(=O)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
