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
4.4113 -1.5210 0.5314 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3993 -0.2731 1.2789 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9071 2.7875 -0.5004 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4217 -3.1355 0.2209 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8696 0.5522 1.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 -2.0809 -1.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1479 0.8347 -0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2011 -0.9480 1.6989 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 0.1265 -0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6456 1.1990 0.0055 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7152 0.9003 -0.6445 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2583 -0.4608 -0.0893 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9209 0.7711 0.4762 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3504 2.5141 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 -1.2117 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8264 2.2807 0.0959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2056 -1.6049 -0.2106 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7119 -0.7870 -0.6160 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7022 2.0461 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0479 -0.0238 -1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1062 1.7445 -0.8677 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5957 0.4308 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 3.2480 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2530 0.1859 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 -1.0613 -2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2445 -2.0396 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7111 0.3700 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3529 -2.1034 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 -0.8992 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0937 -1.8413 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 1.2256 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5945 0.8320 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2930 2.7309 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 3.3578 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 -1.1657 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 -2.0370 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4375 2.4977 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5188 -2.4474 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 2.9733 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7434 2.2593 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 0.8582 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -0.8762 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 -0.1866 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1202 1.7160 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3059 3.0530 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2100 4.2821 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 3.1657 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8165 -1.0155 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 -0.3360 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 -2.0582 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 -2.9659 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 -0.3994 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 -2.9336 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 1.2491 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6808 -3.0355 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8092 -1.2028 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1762 -1.6804 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 30 1 0 0 0 0
2 12 1 0 0 0 0
3 21 1 0 0 0 0
4 30 1 0 0 0 0
5 13 1 0 0 0 0
5 52 1 0 0 0 0
6 17 1 0 0 0 0
6 53 1 0 0 0 0
7 24 2 0 0 0 0
8 29 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 31 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 32 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 24 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 23 1 0 0 0 0
16 37 1 0 0 0 0
17 38 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 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 27 2 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
4.2 InChl
InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
4.3 InChlKey
MGNNYOODZCAHBA-GQKYHHCASA-N
4.4 Canonical SMILES
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)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)SCF)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
