3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
3.8803 2.0246 -0.9790 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5827 -0.4308 -1.0674 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 -2.1954 2.1010 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 -0.6767 -0.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 2.9024 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7314 0.8823 1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0291 -1.1390 -0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3173 -1.0101 -2.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 0.7474 0.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4070 -0.4510 0.9353 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0587 -0.0698 1.1997 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6642 0.5618 -0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6642 0.0046 0.4068 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1991 -1.1528 2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 1.3580 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 -0.9612 1.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7753 1.7140 -0.6609 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2063 0.8740 0.0457 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8596 -1.3077 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 1.8296 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 -1.0192 1.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8942 -0.4160 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3885 -2.2931 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8560 0.9124 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5255 1.9878 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 1.3473 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8891 -1.0137 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 0.7537 -1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 -1.4006 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3979 -0.4654 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6654 -2.5778 -1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4170 2.9148 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 -2.2346 -3.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 -1.1563 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 0.6566 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 -0.6881 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 -2.2087 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 0.6561 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 2.2807 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 -0.4920 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0856 1.9376 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 -1.6858 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7194 -2.1275 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 1.4787 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 2.7188 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4066 2.1674 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5231 -0.3426 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 -2.8983 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -2.2208 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 -2.9034 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 1.9848 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9660 1.8753 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3172 2.9901 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 2.2572 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4944 3.5086 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 -1.9302 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1215 1.1550 -2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3313 -3.3960 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6424 -2.9339 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5769 3.6605 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2653 2.2250 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 3.4284 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 -1.8944 -3.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 -3.1091 -4.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 -1.4312 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 32 1 0 0 0 0
2 12 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
5 55 1 0 0 0 0
6 24 2 0 0 0 0
7 29 2 0 0 0 0
8 30 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 34 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 35 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 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 23 1 0 0 0 0
16 40 1 0 0 0 0
17 41 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 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 27 2 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
31 33 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 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-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
4.2 InChl
InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
4.3 InChlKey
DRXCUKXWTNOXTD-CENSZEJFSA-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)SC
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)SC
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
