3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
3.2665 0.0844 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5758 0.6366 1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6518 -1.2277 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 0.1589 -0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1277 1.3034 0.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5886 1.0836 -0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1547 0.7300 0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5792 2.5651 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 2.2215 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 -1.1118 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 -0.3429 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 -0.1057 -1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 2.1004 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1443 -1.2993 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9385 1.9347 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 -0.5865 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4115 0.5031 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0549 -1.8858 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 0.1082 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7990 0.2734 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 -2.1001 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3081 -1.0210 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5156 -0.6212 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8490 -0.6096 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9209 -1.3840 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2390 -1.4077 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 1.3421 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6805 1.2237 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2141 0.6548 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3357 3.4358 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3021 2.8046 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 2.8322 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5750 2.4268 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 -1.0775 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 -1.9924 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 0.7833 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 -0.4398 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 -0.8921 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1722 3.1253 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 1.9670 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 -2.2924 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 2.2881 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5842 2.5655 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4203 -2.7680 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4802 1.1213 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8194 -3.1168 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1842 -1.6544 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6331 -0.1356 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7176 -1.0503 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1778 0.4256 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1036 -0.3665 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0779 -0.9277 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5871 -2.4144 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1224 -1.8897 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9916 -1.9652 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6173 -0.3931 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 22 1 0 0 0 0
3 51 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 27 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
4.2 InChl
InChI=1S/C23H30O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,12,14,19-21,24H,3-6,8,10-11,13H2,1-2H3/t19-,20+,21+,23+/m1/s1
4.3 InChlKey
JBBVWVSEQQRIJR-FBPBVXOASA-N
4.4 Canonical SMILES
CCCCC(=O)OC1CCC2C1(CC=C3C2CCC4=C3C=CC(=C4)O)C
4.5 lsomeric SMILES
CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=C3C=CC(=C4)O)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
