3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
4.2132 -3.9004 -0.0347 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3609 -1.8348 0.1918 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 1.8531 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 1.3976 -0.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 1.3716 1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 -1.8329 -0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9153 2.5339 0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2261 2.4266 -1.2469 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 3.6125 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 -0.6546 -0.5572 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4182 0.5615 0.2783 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0926 0.7536 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 -0.4762 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2833 -1.7172 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 -0.9722 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 1.8343 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 -0.3851 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0815 -2.8707 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -1.8552 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 -0.3808 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0848 -1.5428 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 -2.7854 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1354 2.2452 2.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 -2.1469 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6716 -0.6726 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 0.8632 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 3.5021 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0631 -1.5556 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1352 2.6283 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 -0.4487 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5767 0.3344 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 -2.7494 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 -3.8524 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0325 -2.3155 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0318 0.3002 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1678 -1.4940 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 1.2728 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 3.0176 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 2.2382 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 -2.8302 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4191 -0.2140 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 4.2280 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3475 2.9267 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0824 2.4902 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5357 3.4093 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 28 1 0 0 0 0
3 12 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 26 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 16 2 0 0 0 0
8 27 1 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
19 24 1 0 0 0 0
19 34 1 0 0 0 0
20 25 2 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 28 2 0 0 0 0
24 40 1 0 0 0 0
25 28 1 0 0 0 0
25 41 1 0 0 0 0
27 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R,3R)-7-fluoro-2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate
4.2 InChl
InChI=1S/C20H16F2N4O3/c1-26-19(23-9-24-26)16-17(10-3-5-11(21)6-4-10)25-14-8-12(22)7-13(20(28)29-2)15(14)18(16)27/h3-9,16-17,25H,1-2H3/t16-,17-/m0/s1
4.3 InChlKey
PVAIIDFKUPYMQA-IRXDYDNUSA-N
4.4 Canonical SMILES
CN1C(=NC=N1)C2C(NC3=CC(=CC(=C3C2=O)C(=O)OC)F)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
CN1C(=NC=N1)[C@H]2[C@@H](NC3=CC(=CC(=C3C2=O)C(=O)OC)F)C4=CC=C(C=C4)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
