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
4.2145 3.8996 -0.0330 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3609 1.8340 0.1904 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 -1.8533 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4045 -1.3988 -0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 -1.3724 1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0947 1.8333 -0.2247 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 -2.5318 0.8248 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 -2.4266 -1.2458 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4786 -3.6107 0.2586 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 0.6553 -0.5569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4179 -0.5611 0.2785 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0927 -0.7535 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 0.4759 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 1.7171 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3598 0.9727 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1744 -1.8335 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 0.3844 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 2.8705 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3191 0.3809 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 1.8554 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0856 1.5419 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 2.7847 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 -2.2418 2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6707 0.6719 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1039 2.1465 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -0.8639 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 -3.5014 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0631 1.5548 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1343 -2.6300 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 0.4495 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -0.3339 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4617 2.7500 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 3.8523 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0299 -0.2998 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 2.3159 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1685 1.4928 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 -2.2356 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 -3.0131 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 -1.2688 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4176 0.2131 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4107 2.8297 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 -4.2276 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3463 -2.9288 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5343 -3.4105 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 -2.4923 -0.3231 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 (2S,3S)-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-/m1/s1
4.3 InChlKey
PVAIIDFKUPYMQA-IAGOWNOFSA-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
