3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-5.1988 1.0114 2.6487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 -1.1253 0.3374 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 -1.0606 0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1897 2.1227 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 1.4386 -0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7409 -1.2315 -0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5310 -2.1873 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 0.8658 0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2764 0.2343 -1.0691 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1947 0.6781 -1.0651 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8527 0.2582 0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5167 0.2790 -0.2697 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1238 0.5055 -2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 0.4067 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 0.2175 -1.8295 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0180 0.7351 1.5209 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3961 0.5928 0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9434 0.0596 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1603 2.4175 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4342 0.3746 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0336 -0.0318 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6608 0.9570 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 1.1477 -2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7136 2.1057 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0207 0.0382 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0359 -0.9237 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 0.9999 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 -0.8511 1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7945 -1.6991 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6049 -1.3840 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 -3.0888 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0245 -3.8629 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2733 -0.8600 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 1.7651 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0035 1.5390 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -0.1519 -3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 -0.6777 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 0.8805 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7886 -0.8012 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3649 0.2015 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 0.4358 -3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 -1.0293 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 2.7835 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6042 2.8427 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1742 2.8741 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5965 1.4455 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9201 -0.1425 -3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 0.8079 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4667 2.1902 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 1.1401 -3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 2.5788 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7703 2.2843 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 2.6563 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6446 0.4128 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 2.2171 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 -1.3532 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 1.9047 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 0.1154 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4233 -1.1930 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 -3.6255 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 -3.0005 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 -3.9725 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9558 -4.8626 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8827 -3.3500 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 16 1 0 0 0 0
4 55 1 0 0 0 0
5 22 2 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 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 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 28 2 0 0 0 0
25 54 1 0 0 0 0
26 30 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
4.2 InChl
InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
4.3 InChlKey
CBGUOGMQLZIXBE-XGQKBEPLSA-N
4.4 Canonical SMILES
CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl
4.5 lsomeric SMILES
CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl
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
