3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-4.5418 2.5911 -0.7465 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 2.0629 -0.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2347 0.1642 0.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8830 0.3528 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9161 -0.9026 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8911 -0.8974 -0.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7272 0.2609 0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4803 -0.9773 0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2691 0.3609 -0.2065 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7489 0.3347 0.3261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0156 1.5743 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 1.5893 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0530 0.0170 -0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8191 -2.1012 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2890 -2.1849 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4658 -0.9153 -0.2859 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2154 -1.5182 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 -2.2225 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9402 0.1697 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 0.3214 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 1.5489 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 0.7188 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8498 1.4927 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 0.2683 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5708 -2.1086 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7654 -0.7218 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5598 -1.1122 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3319 0.4442 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 2.4347 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 1.7192 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5742 1.6520 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1035 2.5163 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9670 0.3376 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -2.8912 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 -2.5375 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2085 -3.1153 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2855 -2.1636 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4294 -0.8163 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 -1.8831 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5825 -1.8598 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2290 -3.0730 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7504 -2.4192 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5061 -0.7207 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 0.1453 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 1.0390 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -0.4979 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 0.2125 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 1.2553 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0452 2.5093 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 -2.4273 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6290 -1.9237 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 -2.8915 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8438 2.5414 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 22 2 0 0 0 0
4 24 2 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
23 24 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28FNO3/c1-19-9-8-13-11(12(19)5-6-14(19)18(24)25)4-7-16-20(13,2)10-15(21)17(23)22(16)3/h10-14,16H,4-9H2,1-3H3,(H,24,25)/t11-,12-,13-,14+,16+,19-,20+/m0/s1
4.3 InChlKey
ZXYFWGWIAUEVTK-SJXZZHDJSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)O)CCC4C3(C=C(C(=O)N4C)F)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CC[C@@H]4[C@@]3(C=C(C(=O)N4C)F)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
