3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
1.9980 -0.3034 -1.2030 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8342 2.5911 0.3493 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 0.7454 -1.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7931 -2.0139 1.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 1.0267 1.4242 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 -1.4786 0.5946 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1334 2.0903 -1.5864 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7107 -1.3095 -1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3219 -2.9550 -1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 0.3061 0.6105 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1582 1.3104 0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5459 0.9245 0.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9501 -0.4726 0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1920 1.0193 -0.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4392 2.6540 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 -1.0555 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 2.5463 0.1734 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8390 -1.5429 0.3929 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4128 -0.8930 0.5980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5809 1.9995 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 0.1640 2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 1.6081 0.7892 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3534 0.2592 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5149 0.5019 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 3.2998 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5817 -1.1536 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -2.1844 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4068 0.1165 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 -0.6918 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8576 -2.3295 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 1.3513 -2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7382 -1.1856 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2374 0.9770 -3.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4486 -2.5943 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2628 -3.3278 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 1.3336 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5133 0.8693 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 2.8186 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0605 3.4906 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5942 -0.9910 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 -1.8109 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 3.0672 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0571 -2.4099 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 2.9520 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 2.1994 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8420 -0.6440 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2104 -0.0624 2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 1.0713 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 1.5901 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5092 4.3457 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8683 3.3262 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7994 2.9073 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 -2.1015 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6430 -1.2183 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 -0.3660 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2129 -3.0704 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 -2.7237 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0496 0.9508 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2782 -1.3231 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7209 -0.3506 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0904 -3.2856 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3362 -0.1063 -3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 1.3238 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0673 1.4557 -4.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0641 -2.6819 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6198 -3.6501 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7113 -4.2130 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 18 1 0 0 0 0
4 57 1 0 0 0 0
5 24 2 0 0 0 0
6 29 1 0 0 0 0
6 34 1 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 34 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 36 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 37 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 24 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 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 25 1 0 0 0 0
17 42 1 0 0 0 0
18 43 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 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 28 2 0 0 0 0
24 29 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 2 0 0 0 0
27 56 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
4.2 InChl
InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
4.3 InChlKey
BOBLHFUVNSFZPJ-JOYXJVLSSA-N
4.4 Canonical SMILES
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)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)COC(=O)C)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
