3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
3.9671 -1.7937 0.3734 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 -0.0145 1.2032 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1981 2.6769 -1.0984 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8652 -3.5659 0.3317 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 0.6455 1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 -2.5416 -1.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7292 0.2045 -1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8366 1.3817 1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4657 -0.2428 2.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2952 -0.2191 -0.6270 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3017 0.9599 -0.5420 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1228 0.6027 -0.9967 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6789 -0.5411 -0.0812 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5867 0.5094 -0.1450 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0362 2.1035 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 -1.3393 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 1.8824 -0.8826 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6955 -1.7478 0.0115 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1864 -0.8885 -0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0268 1.8460 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4844 -0.7569 -2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4818 1.5245 -1.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9823 0.4233 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 3.0564 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -0.2335 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3990 -1.5219 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 -1.8972 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0307 0.6218 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7577 -1.7023 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 1.3289 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4977 -0.4279 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 2.0219 3.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5771 -2.3554 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 1.2644 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 0.2623 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 2.0540 -2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 3.0787 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8249 -1.0216 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 -2.2472 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 1.8369 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9918 -2.3872 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 2.6037 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9645 2.3190 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9857 -0.0387 -2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 -1.6691 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5399 -1.0057 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5919 1.2295 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 3.2594 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1989 3.0492 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 3.9640 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4592 -1.4969 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 -1.0024 -2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 -2.5759 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 -2.8666 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -3.3448 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5694 1.5630 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0892 -2.4726 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 1.3437 3.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 2.3401 3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9786 2.9148 3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3642 -1.6568 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 -2.4695 -1.3037 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 13 1 0 0 0 0
3 22 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 18 1 0 0 0 0
6 55 1 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 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 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 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-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C24H29F3O5S/c1-12-7-15-16-9-18(26)17-8-14(29)5-6-21(17,3)23(16,27)19(30)10-22(15,4)24(12,32-13(2)28)20(31)33-11-25/h5-6,8,12,15-16,18-19,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21+,22+,23+,24+/m1/s1
4.3 InChlKey
ODNKIHMUIGPTII-OSNGSNEUSA-N
4.4 Canonical SMILES
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)OC(=O)C)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)OC(=O)C)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
