3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
2.4774 -1.3596 -0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4925 2.0747 -1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 0.5042 -1.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 -1.6623 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0613 -0.8990 0.1967 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4649 -1.2765 0.3082 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7133 0.2564 0.0926 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1501 0.5957 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1832 -1.5509 -0.6344 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6951 -3.1196 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 1.0969 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0774 0.7309 0.7209 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8117 -3.0463 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 -2.1050 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3142 -1.1224 1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9652 -1.6731 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 -0.1931 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 0.6770 2.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3527 2.1822 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2706 0.2443 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4344 2.6226 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4825 1.6804 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 -0.2830 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 -0.2210 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3744 0.9439 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7179 1.0154 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6143 2.1318 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5792 -0.2244 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0060 1.7490 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9869 0.2308 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 -1.3981 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 -1.4858 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8012 0.4057 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1612 0.7873 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6767 1.1861 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 -1.1994 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2229 -3.7272 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8628 -3.5751 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 1.1141 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6026 2.1384 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 -3.6240 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 -3.4764 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 -3.1685 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 -2.0067 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 -0.5419 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 -0.8146 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 -2.1707 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 -1.9117 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7745 -2.2592 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 -0.3068 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0575 0.9091 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3678 1.4044 2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 2.9303 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0284 -0.4388 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5745 3.6759 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3722 -0.1163 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 -1.1733 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5148 0.8429 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8333 1.8864 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5617 1.1604 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6049 2.1575 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3083 3.1183 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2638 -1.0753 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5579 -0.5363 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7804 2.0642 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2180 2.2365 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2060 -0.0179 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7413 -0.2644 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 2 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
4.2 InChl
InChI=1S/C27H38O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h13,15,17-18,21-24H,3-12,14,16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
4.3 InChlKey
QPMSXPMLTYTHGM-ZLQWOROUSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)C=CC35C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)C=C[C@]35C
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
