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
4.2147 3.8994 -0.0335 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3609 1.8342 0.1896 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 -1.8533 0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4034 -1.3984 -0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3132 -1.3733 1.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0946 1.8333 -0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 -2.5318 0.8251 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2266 -2.4265 -1.2454 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 -3.6107 0.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8866 0.6552 -0.5567 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4179 -0.5611 0.2789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0927 -0.7535 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9172 0.4759 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2842 1.7171 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 0.9727 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 -1.8335 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 0.3844 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0827 2.8704 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3189 0.3809 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 1.8555 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0857 1.5419 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 2.7847 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1376 -2.2419 2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6705 0.6719 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 2.1467 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -0.8642 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 -3.5013 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0630 1.5549 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 -2.6297 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 0.4494 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5758 -0.3338 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4616 2.7500 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6252 3.8522 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0296 -0.2999 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 2.3161 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1686 1.4928 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 -2.2357 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7784 -3.0133 2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 -1.2689 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4173 0.2130 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 2.8299 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 -4.2275 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3441 -2.9279 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5333 -3.4104 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0808 -2.4925 -0.3264 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 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
4.3 InChlKey
PVAIIDFKUPYMQA-UHFFFAOYSA-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
-
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
