3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-1.9962 -0.0163 1.4166 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 0.2314 1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 -2.1328 -1.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 -1.6777 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0051 -0.5870 0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2211 -0.0181 1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5025 1.1535 -0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 -0.1676 -0.2637 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1948 1.0725 0.0053 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2235 0.9525 -0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9303 -0.2890 0.0579 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4045 0.3214 0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3976 -1.3718 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 -0.4419 -0.4167 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0650 -1.5807 -0.0349 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0761 2.2361 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 1.8064 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 2.2303 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 -0.4461 -1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1586 0.8976 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 2.1209 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1136 -1.5460 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 -0.8187 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 -0.4779 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 -1.5220 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3640 1.0247 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1469 -0.1628 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9268 0.2738 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 -0.0192 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2936 -1.0455 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 1.1868 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 0.8379 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 -1.2284 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 -2.2827 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4943 -2.3366 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7964 3.1753 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0117 2.3930 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 1.9797 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 2.4315 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 3.0906 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0229 2.4409 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 0.2845 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -1.4355 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3696 -0.4236 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 2.0764 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9982 3.0388 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 -1.4255 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 -2.5406 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 -0.6581 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 -0.2261 -2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3542 -1.8752 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 -0.7072 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0362 -2.2634 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9992 -1.7624 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 -2.9596 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8400 1.9910 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9151 1.0720 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 0.6914 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2753 -1.8462 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1109 -1.4447 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2825 -0.5784 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 52 1 0 0 0 0
3 15 1 0 0 0 0
3 55 1 0 0 0 0
4 24 2 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 27 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 26 2 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
4.2 InChl
InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
4.3 InChlKey
SYWHXTATXSMDSB-GSLJADNHSA-N
4.4 Canonical SMILES
CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O
4.5 lsomeric SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O
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
