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
1.2304 -0.0726 -1.3080 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 -2.1285 1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 0.1280 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6909 -2.3523 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 -0.1120 -1.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 -0.1314 0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0090 1.0832 -0.0223 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3689 0.9395 0.6385 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0865 -0.3237 0.0478 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1834 0.3604 -0.5413 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8912 2.2766 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2498 -1.3619 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 1.8570 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1857 -1.5948 0.1135 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5553 -0.4849 0.6066 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2061 2.2118 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 -0.3858 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 2.0698 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 0.8433 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4261 -0.4155 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 2.7110 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6239 -0.8045 2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2626 -1.6327 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4176 0.9567 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3980 -1.8916 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3898 -1.5259 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0548 -0.2194 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 1.1682 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2442 0.8184 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 0.2841 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 2.4442 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5419 3.2001 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 -1.2380 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 -2.2672 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 2.0119 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6246 -2.3690 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 3.0661 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 2.4506 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -0.4305 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8917 0.3961 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 -1.3349 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 2.0041 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 2.9792 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8601 3.7623 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 2.6511 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7731 2.3842 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 -0.6694 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 -0.1629 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -1.8427 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 -2.6266 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3902 -2.9473 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9014 1.9153 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 -2.4603 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 -2.0751 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8468 -2.3910 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9632 -1.8999 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 51 1 0 0 0 0
3 20 2 0 0 0 0
4 25 1 0 0 0 0
4 56 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 24 2 0 0 0 0
20 25 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 26 2 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1
4.3 InChlKey
VWVSBHGCDBMOOT-IIEHVVJPSA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)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@H]1C(=O)CO)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
