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
-3.0984 -0.0633 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7545 -1.6470 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6896 0.6330 0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7580 -0.5123 0.5423 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2197 0.1983 -0.7227 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2931 0.5070 -0.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1678 -0.6606 -0.2411 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1042 -1.0844 0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1810 -1.6563 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 -0.7311 -1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6441 -1.2300 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -1.5689 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 1.8027 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 0.4540 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -0.2815 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0891 2.2001 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 1.0606 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 -1.3003 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4267 1.3538 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3940 -0.4879 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9542 -0.9956 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3678 0.3319 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3151 0.7077 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7858 0.3059 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7008 1.5286 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1630 1.1358 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7687 1.1402 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 0.6843 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 -1.4608 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4360 -1.9060 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 -2.0533 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1262 -2.4998 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 -0.1376 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1727 -1.3953 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 -2.1084 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7751 -0.5051 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5311 -2.6267 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6790 -1.4638 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9829 2.6210 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 1.6844 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 1.3628 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6119 -0.0248 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 0.7660 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 2.5723 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 3.0235 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2956 -2.3445 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7532 2.3918 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6805 -1.7993 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1343 1.2109 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0608 1.3914 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9547 -0.2424 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0384 -0.3811 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7952 1.5999 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5578 2.0619 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4392 2.2233 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4667 0.4639 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7997 2.0251 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3453 0.6302 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 53 1 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 27 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 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
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 46 1 0 0 0 0
19 22 2 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
4.2 InChl
InChI=1S/C23H32O3/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/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18?,19?,20?,21?,23-/m0/s1
4.3 InChlKey
RSEPBGGWRJCQGY-LUKFGJPWSA-N
4.4 Canonical SMILES
CCCCC(=O)OC1CCC2[C@@]1(CCC3C2CCC4=C3C=CC(=C4)O)C
4.5 lsomeric SMILES
-
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
