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
-2.1150 -0.0603 -1.1740 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0462 -2.5340 0.8236 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 -1.0519 -0.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 2.4475 1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9336 -0.6813 2.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9154 1.3654 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9829 -2.3529 -0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7246 0.5253 -2.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5978 3.4248 -0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -0.0204 1.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4034 -1.1392 0.8147 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8437 -0.6792 1.0821 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2040 0.4866 0.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9386 -0.8339 0.7402 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3190 1.0941 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1622 -2.2987 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 1.6175 0.1029 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7077 0.9462 0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6890 -2.1885 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8182 -1.8584 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6744 0.5477 2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2734 -1.4338 1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5870 -0.3050 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2026 -0.1649 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 1.6024 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0504 1.9859 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5499 -0.4315 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5195 1.1694 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0068 1.8625 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 -1.8375 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8338 0.6443 -1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 -1.9681 -2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -2.1250 -2.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3296 2.5448 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5481 -0.9146 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8266 2.6146 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3723 -1.4682 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9264 -0.3270 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9960 1.9429 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 0.7271 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 -2.2079 2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -3.2661 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2798 2.2526 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 -3.0634 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 -2.2596 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6093 -2.6310 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6740 -2.3447 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 -0.1765 3.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 1.4320 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 0.8494 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4843 -1.1255 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6606 2.6313 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 1.6595 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 1.0476 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4886 2.9174 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 3.2621 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1501 -1.3310 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 1.2047 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 1.9604 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 2.6516 -2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8194 -1.0785 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 -2.8381 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 -2.2525 -4.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1560 -3.0253 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5441 -1.0155 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 0.0073 -3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6804 -0.8053 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2279 1.7901 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1411 3.5583 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2103 2.5746 0.9095 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 30 1 0 0 0 0
4 17 1 0 0 0 0
4 56 1 0 0 0 0
5 24 2 0 0 0 0
6 28 1 0 0 0 0
6 34 1 0 0 0 0
7 30 2 0 0 0 0
8 31 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 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 29 2 0 0 0 0
26 55 1 0 0 0 0
27 31 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 36 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
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
4.2 InChl
InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
4.3 InChlKey
WYQPLTPSGFELIB-JTQPXKBDSA-N
4.4 Canonical SMILES
CCCC(=O)OC1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C
4.5 lsomeric SMILES
CCCC(=O)O[C@@]1(CC[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(=O)COC(=O)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
