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
-3.7824 1.8179 -0.0215 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8180 0.0142 1.2225 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 -2.7612 -0.9072 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 3.6303 -0.2350 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 -0.6365 1.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1570 2.7914 -0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4596 -0.1800 -1.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8468 -1.0166 0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6517 0.3088 2.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 0.1698 -0.7727 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1130 -1.0300 -0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3401 -0.7067 -0.9708 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4167 -0.5200 -0.4039 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8598 0.4687 -0.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8148 -2.1824 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3281 -1.8998 -1.1193 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5998 1.2982 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3611 0.8255 -0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2383 -1.9427 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 1.6388 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1127 0.6991 -2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6969 -1.6221 -1.1240 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1762 -0.4752 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0416 -3.0420 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 0.2467 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5796 1.4258 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8575 1.8600 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2258 -0.6313 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8998 1.7045 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -0.8880 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6743 0.4517 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 -0.9825 2.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3256 2.4079 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2766 -1.2422 3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 -1.3013 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 -0.4072 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5152 -3.1497 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5603 -2.1942 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7522 -1.8411 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 2.2226 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 1.0255 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1554 -2.3609 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9105 -2.7391 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 -0.0627 -2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 1.0625 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8013 1.5447 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8238 -1.3753 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 -3.1688 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8238 -3.9863 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1276 -2.9348 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 2.4228 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 0.8064 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 1.5348 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 2.8170 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7787 -1.5629 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2058 2.4929 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5035 -0.0401 3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 -1.7983 3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2305 2.5100 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1498 1.7300 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2546 -1.3039 4.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6809 -2.1829 3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9649 -0.4393 3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 33 1 0 0 0 0
2 14 1 0 0 0 0
3 22 1 0 0 0 0
4 33 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 20 2 0 0 0 0
7 25 2 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 13 1 0 0 0 0
10 17 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 35 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 24 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
19 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 55 1 0 0 0 0
29 31 1 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6S,8S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
4.2 InChl
InChI=1S/C25H29F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,22+,23+,24+,25+/m1/s1
4.3 InChlKey
RGGLGWLQXMGICO-HOERUVBCSA-N
4.4 Canonical SMILES
CCC(=O)OC1(C(CC2C1(CC(=O)C3(C2CC(C4=CC(=O)C=CC43C)F)F)C)C)C(=O)SCF
4.5 lsomeric SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)C)C)C(=O)SCF
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
