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
-4.9047 2.9630 1.2219 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 -0.6137 1.0556 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9909 -1.9931 -2.3156 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7528 -0.7579 0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9370 2.8374 0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4213 1.3551 -1.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8385 -1.4835 0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3939 -1.2533 1.8939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 0.7477 -0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3771 -0.4058 -0.9293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0875 0.0004 -1.1529 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7000 0.4809 0.2075 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6460 0.0328 -0.3636 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1805 -0.9420 -2.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 1.1818 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -0.9373 -1.5879 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8152 1.5622 0.8982 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2377 0.8217 0.0784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8874 -1.1774 -1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3239 1.9608 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 -0.8635 -1.8642 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9305 -0.4002 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8220 0.9554 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6171 -0.6232 -2.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5434 2.0408 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8183 1.1485 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9401 -1.0596 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1956 1.3419 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 0.4929 2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9110 -1.4687 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4621 -0.6532 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8650 -2.2421 2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1310 -3.0488 2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 -1.2112 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 0.8147 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0572 -0.3086 -2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8711 -1.9557 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 0.3691 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2538 2.0329 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 -1.9687 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 1.6742 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 -1.4493 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 -2.0720 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 2.7974 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3411 2.3328 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8477 1.7307 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 -0.0979 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4830 -1.3542 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 -0.7155 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4484 0.3589 -3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 2.9892 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6138 2.0984 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 2.0090 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 2.0021 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 3.4699 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4051 -1.9261 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3354 1.3706 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9589 0.6762 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1942 0.7908 3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0041 -2.9181 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 -1.5314 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2867 -3.7740 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0684 -3.5956 3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0103 -2.3971 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 12 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 17 1 0 0 0 0
5 55 1 0 0 0 0
6 23 2 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 24 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 27 2 0 0 0 0
23 28 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 29 2 0 0 0 0
26 54 1 0 0 0 0
27 31 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-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/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
4.3 InChlKey
BDSYKGHYMJNPAB-LICBFIPMSA-N
4.4 Canonical SMILES
CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)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]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)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
