3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
1.2569 -0.4581 -1.2763 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 3.0375 0.0859 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0734 -0.1721 -1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0486 -1.9784 1.7583 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2027 0.1392 0.6607 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9689 -2.2573 -0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1200 -0.7432 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9146 -0.1362 0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9446 0.9850 -0.2319 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4263 0.9048 0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0997 -0.4651 0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1859 0.2783 -0.6028 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7818 2.2486 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 -1.4805 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 1.8403 -0.6102 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1529 -1.6718 0.3774 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5604 -0.5795 0.6932 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3125 2.0851 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 -0.1206 1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7233 1.9883 0.5882 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3429 0.6593 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4533 -0.3911 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2863 2.5396 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6166 -0.6224 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2231 -1.8610 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 0.5969 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7483 -1.7433 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3555 -1.9267 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0718 -0.6958 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7475 0.8919 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 0.9778 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 2.5561 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 3.0898 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 -1.5545 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 -2.3096 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 2.1982 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 -2.5602 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 3.0341 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 2.1456 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 -1.0018 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 -0.1222 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 0.7567 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7101 2.1186 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1408 3.6254 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 2.3418 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2945 2.2857 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2889 -1.5880 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 -0.4745 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 0.1486 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4544 0.4008 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 -2.8037 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -2.7793 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0090 1.4895 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 -2.4546 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8436 -1.6742 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7786 -2.8781 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6792 -1.6677 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 50 1 0 0 0 0
4 16 1 0 0 0 0
4 52 1 0 0 0 0
5 22 2 0 0 0 0
6 27 1 0 0 0 0
6 57 1 0 0 0 0
7 29 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 30 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 31 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 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 23 1 0 0 0 0
15 36 1 0 0 0 0
16 37 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 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 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)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1
4.3 InChlKey
WXURHACBFYSXBI-XHIJKXOTSA-N
4.4 Canonical SMILES
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)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
