3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
5.0570 1.6641 -0.3016 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 0.6365 -1.0466 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4595 -3.0244 -0.5553 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 0.2861 -1.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 1.6074 2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9043 -0.0602 1.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0030 1.9329 -2.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9925 0.9973 -1.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 0.0432 0.6883 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9087 -0.9815 -0.0316 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5305 -1.0113 0.5055 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1609 -0.2443 -0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1768 0.4046 0.3204 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7284 -2.2719 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1989 1.4393 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -1.8042 -0.1213 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2793 1.5388 0.9005 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6942 0.4258 0.7614 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3507 -2.0919 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 -0.2371 2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 -2.0836 0.1958 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4078 -0.7086 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3982 0.3315 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 -2.3656 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9174 0.2000 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 1.7770 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 -0.5155 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 1.3103 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3641 1.9730 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0198 0.8323 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8309 -0.6950 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 -1.2722 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 -2.8196 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 -2.9400 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 1.6941 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 2.1936 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 -2.2042 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 2.5007 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 -3.0870 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 -1.9600 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -1.1610 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0024 -0.3364 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 0.5789 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9185 -2.4005 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -2.1014 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 -3.4587 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9154 -1.9908 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3437 -0.6455 2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9748 -0.0002 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 1.0787 2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8893 2.6543 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1980 2.3737 2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9416 -1.3350 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7630 2.9653 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 28 1 0 0 0 0
2 13 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 52 1 0 0 0 0
6 23 2 0 0 0 0
7 28 2 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 12 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 13 1 0 0 0 0
11 19 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 18 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 24 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
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 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 29 2 0 0 0 0
26 51 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,6'S,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-6',9'-difluoro-11'-hydroxy-10',13',16'-trimethylspiro[1,3-oxathiolane-5,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-2,3',4-trione
4.2 InChl
InChI=1S/C22H24F2O5S/c1-10-6-12-13-8-15(23)14-7-11(25)4-5-19(14,2)21(13,24)16(26)9-20(12,3)22(10)17(27)30-18(28)29-22/h4-5,7,10,12-13,15-16,26H,6,8-9H2,1-3H3/t10-,12+,13+,15+,16+,19+,20+,21+,22+/m1/s1
4.3 InChlKey
IYYYTOVWCWEIIH-KVNRZBMZSA-N
4.4 Canonical SMILES
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C15C(=O)SC(=O)O5)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@@]15C(=O)SC(=O)O5)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
