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
1.3287 0.0906 1.2721 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9785 -0.2132 1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 2.1297 -1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2894 -0.0598 -0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6113 2.3761 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1923 0.1011 1.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 0.1572 -0.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9003 -1.0629 -0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4920 -0.9308 -0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2088 0.3314 -0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1045 -0.3416 0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7741 -2.2571 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 1.3861 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 -1.8333 -0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3184 1.6068 -0.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6876 0.4785 -0.6239 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3175 -2.2069 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0976 0.4061 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7470 -2.0792 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 -0.8523 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3286 0.4565 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -2.7767 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7827 0.7849 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3910 1.6276 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 -0.9671 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3073 1.9185 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 1.5196 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 0.2102 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7347 -1.1522 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3866 -0.8187 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7242 -2.4488 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 -3.1705 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0443 1.2796 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 2.2947 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8274 -1.9286 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 2.3829 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 -3.0626 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 -2.4364 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 -0.3763 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6252 1.3540 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1906 0.4524 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 -2.0220 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2994 -2.9903 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8104 -2.4518 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 -3.7925 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 -2.8228 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1156 0.1591 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 1.8288 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 0.6132 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 0.6895 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 2.6233 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 2.9226 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 -1.9274 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9317 2.5007 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6982 2.1369 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9607 2.3856 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9150 1.9091 1.5491 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 50 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 21 2 0 0 0 0
5 26 1 0 0 0 0
5 57 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 22 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 19 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 42 1 0 0 0 0
19 43 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-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/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
4.3 InChlKey
UREBDLICKHMUKA-CXSFZGCWSA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
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
