3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
0.8876 0.4320 1.2836 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4117 0.0954 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2900 1.9839 -1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 -0.0474 -0.6657 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 0.7061 1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 0.1712 -0.1814 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3352 -0.9691 0.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0341 -0.8991 -0.4612 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7255 0.4552 -0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5493 -0.2447 0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6288 1.5007 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2077 1.6765 -0.3546 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1874 -2.2241 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1842 0.5555 -0.6895 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6034 -1.7825 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 -2.1000 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3213 -2.0274 -0.6361 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6280 0.1714 -1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 -0.6994 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8189 0.4302 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 0.6237 -2.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 1.8337 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 -3.2975 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0929 -0.6256 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9764 1.8974 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1646 1.7194 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6798 0.6644 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 -0.8859 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1031 -0.9635 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5503 1.5634 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2547 2.3398 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2102 2.5614 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 -3.0526 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 -2.5656 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -2.1268 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8705 -2.2658 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 -3.0270 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 -2.1603 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 -2.0491 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 0.0468 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3033 -0.6462 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 1.1040 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 1.6100 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 0.4364 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5823 -0.1144 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 2.7790 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1103 -0.3595 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 1.1687 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -3.4013 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 -4.1883 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0961 -3.2994 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6339 -1.5058 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 2.8473 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5516 1.5150 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3001 2.3827 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9423 2.2344 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 47 1 0 0 0 0
3 12 1 0 0 0 0
3 48 1 0 0 0 0
4 20 2 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 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 19 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 2 0 0 0 0
20 26 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 46 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 27 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 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,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
4.3 InChlKey
FAOZLTXFLGPHNG-KNAQIMQKSA-N
4.4 Canonical SMILES
CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=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
