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
-1.1752 0.0273 1.4192 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 0.2874 1.8908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1995 -2.1658 -1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 -1.6786 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 -0.5730 0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3972 0.0214 1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 -0.1700 -0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0477 1.0767 0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3571 0.9399 -0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0784 -0.2835 0.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2482 0.3373 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2405 -1.3548 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 -0.4504 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2115 -1.5771 0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9392 2.2276 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3565 1.8100 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1664 2.2252 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1895 -0.4910 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2994 0.8937 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 2.1015 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 -1.5301 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6789 -0.8692 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4655 -0.4720 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 -1.5087 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 1.0366 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3101 -0.1391 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7796 0.2787 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9050 1.2217 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2790 0.7948 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 -1.1809 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8250 -2.2704 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6561 -2.3140 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 3.1802 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 2.3539 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 1.9586 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 2.4581 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 3.0716 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1872 2.4661 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 -1.4844 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2758 -0.4851 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8675 0.2264 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 2.0261 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1323 3.0264 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 -1.3798 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9137 -2.5327 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6945 -0.7192 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 -0.2947 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4534 -1.9302 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 -0.6438 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2068 -2.2303 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1309 -1.7774 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3108 -2.9915 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9963 2.0060 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 1.0891 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9503 0.6846 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9228 -1.2504 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 49 1 0 0 0 0
3 14 1 0 0 0 0
3 52 1 0 0 0 0
4 23 2 0 0 0 0
5 27 1 0 0 0 0
5 56 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
4.3 InChlKey
AAXVEMMRQDVLJB-BULBTXNYSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F
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
