3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-1.2727 0.2109 -1.3078 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 -3.0270 0.7463 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 -0.0445 -1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 2.3963 1.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3449 1.8616 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7822 0.7357 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1251 0.1630 -1.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8838 0.3801 0.2160 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9721 -0.8527 0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4119 -0.7006 0.6853 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1486 0.5224 0.0393 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1589 -0.1443 -0.5122 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8605 -2.0248 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 1.5833 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 -1.6178 -0.0170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2692 1.8102 0.0533 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6294 0.6790 0.5678 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2272 -1.9932 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 0.6924 1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 -1.8556 1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3326 -0.6719 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3966 0.6500 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8523 -2.5944 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 1.0579 2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3413 1.7866 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4514 -0.8280 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6990 -0.1215 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4536 1.6346 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0947 0.3125 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 -0.9891 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 -0.5322 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 -2.1630 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5250 -2.9631 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 1.4292 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7692 2.4933 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8986 -1.6871 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 2.5503 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7475 -2.8224 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 -2.2930 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 0.7307 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 -0.0511 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6904 1.6656 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6646 -1.7451 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 -2.6503 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 -2.3454 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8948 -3.6022 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 0.9230 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 0.4510 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 2.1080 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 0.8943 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 2.7906 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2752 3.2199 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9221 -1.7968 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8856 -0.5251 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 -0.9091 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9153 2.4733 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6638 1.0577 0.9953 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 12 1 0 0 0 0
3 50 1 0 0 0 0
4 16 1 0 0 0 0
4 52 1 0 0 0 0
5 22 2 0 0 0 0
6 27 1 0 0 0 0
6 57 1 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 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 30 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 31 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
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 23 1 0 0 0 0
15 36 1 0 0 0 0
16 37 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 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 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-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
4.3 InChlKey
WXURHACBFYSXBI-GQKYHHCASA-N
4.4 Canonical SMILES
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)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)CO)O)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
