3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
3.2562 -3.0859 -0.2160 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 -2.3970 -0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9856 -1.2593 0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2704 0.7833 -0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1203 1.3372 0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 2.6948 0.1364 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8028 2.7299 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 1.7383 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 0.2302 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 0.3787 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2294 -1.0755 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5392 3.2134 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4873 1.1207 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 -0.7455 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 -0.0676 0.0457 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.2434 -1.2785 -0.0566 C 1 0 0 0 0 0 0 0 0 0 0 0
1.0682 -2.1918 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4486 -2.0219 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5579 -0.1034 0.0418 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.2160 3.3695 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 2.4819 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 3.7398 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6705 1.6803 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 2.0781 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 2.5528 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9901 4.2107 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 3.2863 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 2.0438 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0724 -0.6298 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -3.1965 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 -1.3202 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 31 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
M ISO 3 15 13 16 13 19 13
4. 国际命名与标识
4.1 IUPAC Name
7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
4.2 InChl
InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/i11+1,13+1,14+1
4.3 InChlKey
DPSPPJIUMHPXMA-AIGZGMKWSA-N
4.4 Canonical SMILES
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O
4.5 lsomeric SMILES
CC1CCC2=C3N1C=[13C]([13C](=O)C3=CC(=C2)F)[13C](=O)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
