3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
2.4617 -0.5547 -1.2370 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7971 1.9731 -0.0823 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 -1.4901 1.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2232 2.2621 0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 0.3558 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8970 -2.5394 -1.6533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -1.4523 -1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3092 0.8896 0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9642 1.5894 -0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2504 1.0476 0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3798 -0.4792 0.1449 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3648 1.6813 -0.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6338 3.0750 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 -0.5993 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8738 3.1522 -0.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0828 -1.2684 0.5006 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7341 -1.0902 0.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4720 1.8311 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 1.0591 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 1.2531 0.4830 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8786 -0.2154 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7658 1.5181 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 3.8967 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8401 -1.1270 2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 -2.5318 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8868 -0.6885 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 0.3940 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8804 -3.0054 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9643 -2.1136 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7072 -0.6266 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0496 -0.5312 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0301 -1.5868 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3680 -1.5022 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3331 -2.5759 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0492 1.3981 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 1.1829 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 1.3595 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8057 3.4271 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 3.6884 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 -0.7051 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 -1.1416 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3755 3.7158 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 -2.2550 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 2.8806 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4869 1.8486 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 0.4550 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 0.7537 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7609 2.0958 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8696 1.3989 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 4.9314 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 3.4222 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 3.9191 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8712 -1.3290 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5406 -0.1839 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 -1.9191 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 -3.2431 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 -2.0315 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6778 -0.0453 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 -0.5552 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6391 0.5727 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -4.0501 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8881 -0.6620 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4572 0.4695 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1883 -1.4568 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5983 -2.5863 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8179 -0.5155 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2098 -1.6163 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5373 -2.4727 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9260 -3.5765 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2837 -2.4960 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 57 1 0 0 0 0
4 22 2 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 23 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 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,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
4.2 InChl
InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1
4.3 InChlKey
HHJIUUAMYGBVSD-YTFFSALGSA-N
4.4 Canonical SMILES
CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C
4.5 lsomeric SMILES
CCCCC(=O)OCC(=O)[C@H]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
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
