3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
4.7806 -0.6551 -0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8359 2.9190 -0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1509 -0.6008 0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3185 -0.3716 -0.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4787 0.8457 0.1355 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0203 0.7728 -0.3291 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6371 -0.5180 0.2370 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7302 0.0573 0.1995 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7004 -1.6290 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 2.0419 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2139 -1.7848 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 1.5689 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 -0.6588 -0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3522 -0.5690 -1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 2.0056 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8960 0.5998 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8035 -1.8756 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 1.9208 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 -1.7748 -2.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 -0.1197 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 -1.9151 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 0.6338 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9661 -0.6296 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0476 -0.2637 2.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 0.8740 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0213 0.7416 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 -0.4086 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -1.5446 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 -2.5571 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 2.9216 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1186 2.3231 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 -2.0813 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 -2.6223 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3238 1.7392 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 2.1572 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0229 -0.8173 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3470 -0.7046 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 0.3092 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 2.9029 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7120 2.1401 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7063 -1.8489 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3391 -2.8073 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1081 -1.4615 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 -2.3730 -2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 -2.4603 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6194 -0.2092 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7620 -2.7437 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 -2.0674 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7452 1.5547 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -0.3917 3.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 46 1 0 0 0 0
2 18 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 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 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 16 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 24 3 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
4.2 InChl
InChI=1S/C21H26O3/c1-3-20-9-7-15-14-6-5-13(22)11-17(14)19(23)12-16(15)18(20)8-10-21(20,24)4-2/h2,11,14-16,18,24H,3,5-10,12H2,1H3/t14-,15-,16-,18+,20+,21+/m1/s1
4.3 InChlKey
RFOBDGUKWSBLIQ-UYNWWRBASA-N
4.4 Canonical SMILES
CCC12CCC3C4CCC(=O)C=C4C(=O)CC3C1CCC2(C#C)O
4.5 lsomeric SMILES
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C(=O)C[C@H]3[C@@H]1CC[C@]2(C#C)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
