3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
3.8436 2.1344 -0.3430 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6236 -0.1655 -1.1730 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0725 -2.6828 1.3743 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 -0.5014 -0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 2.7442 0.8397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6487 0.4383 1.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2666 2.7288 0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0223 -0.7369 -0.6403 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3402 -0.4293 -2.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2315 0.5203 0.7480 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3263 -0.7300 0.7888 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1431 -0.4195 1.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7210 0.5377 0.0199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5948 -0.1704 0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0942 -1.7040 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 1.4555 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 -1.4249 1.3659 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8171 1.7893 -0.2006 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2644 0.8133 0.2155 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9567 -1.7224 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 1.2698 2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4456 -1.4700 1.3907 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9658 -0.5489 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 -2.6513 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 0.7000 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 1.6139 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8015 1.6257 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9492 -0.9392 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7784 1.2395 -1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 -0.7648 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4310 -0.0702 -1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0136 -1.0967 -2.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4069 -1.3822 -3.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -1.1869 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 0.0668 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -1.5110 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8107 -2.7418 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 0.9925 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2210 2.4066 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 -1.2045 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 2.2828 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6005 -2.3430 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 -2.3252 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 0.6931 2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 1.5098 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 2.2185 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 -1.0396 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 -3.5097 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 -2.5220 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9016 -2.9391 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0947 1.2282 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 1.5860 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3393 2.6727 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 2.6134 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 3.5323 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4210 -1.9119 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1210 1.8776 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 -1.9764 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 -0.2475 -3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0350 2.3860 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -0.5170 -3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -2.2320 -2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3662 -1.6174 -4.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
5 55 1 0 0 0 0
6 25 2 0 0 0 0
7 60 1 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 24 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
20 43 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 23 1 0 0 0 0
22 47 1 0 0 0 0
23 28 2 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-hydroxysulfanylcarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
4.2 InChl
InChI=1S/C24H30F2O6S/c1-5-19(29)32-24(20(30)33-31)12(2)8-14-15-10-17(25)16-9-13(27)6-7-21(16,3)23(15,26)18(28)11-22(14,24)4/h6-7,9,12,14-15,17-18,28,31H,5,8,10-11H2,1-4H3/t12-,14+,15+,17+,18+,21+,22+,23+,24+/m1/s1
4.3 InChlKey
DNPGNKRLBBLSLN-CQRCZTONSA-N
4.4 Canonical SMILES
CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SO
4.5 lsomeric SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SO
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
