3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-4.7571 0.8901 -1.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 -2.9670 0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1250 0.6398 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3606 0.5200 -0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6494 -0.7231 0.0437 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1338 -0.7023 -0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8510 0.1445 -0.2628 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4717 0.5600 0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8084 1.7576 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4535 -1.8916 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9011 -1.3658 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 1.8551 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1338 0.7097 -2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 -1.9537 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9777 0.5905 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 -1.9261 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7067 -0.6081 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 0.3349 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 1.7983 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 -0.5894 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 1.8149 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5831 0.4894 2.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 0.6225 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8009 -0.7450 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -0.6786 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 0.4613 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0521 1.7257 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 2.6727 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3964 -2.7737 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 -2.1853 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 -1.5219 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5601 -1.9312 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 2.1369 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 2.6876 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5287 -0.1254 -2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6393 1.6167 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0796 0.8115 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -2.8418 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 -2.0656 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6345 0.4759 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1970 2.7550 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 -1.5175 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 2.7660 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8735 0.6264 3.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4449 -0.2751 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 40 1 0 0 0 0
2 16 2 0 0 0 0
3 23 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 8 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 18 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 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 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 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 17 1 0 0 0 0
17 20 1 0 0 0 0
18 22 3 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C20H22O3/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/h1,4-5,10,14-15,17,21,23H,6-9,11H2,2H3/t14-,15-,17+,19+,20+/m1/s1
4.3 InChlKey
QHTAUDUBRNENFJ-VCNAKFCDSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CC(=O)C4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC(=O)C4=C3C=CC(=C4)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
