3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-7.0352 -1.6195 -0.1329 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0780 0.2397 -1.2594 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.3594 0.2616 0.8965 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 -1.8837 -0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 -2.8298 0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 2.8419 -0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 0.2787 -1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2627 2.0029 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9622 0.2893 0.5734 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1154 0.8652 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 -0.4214 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 0.4954 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1099 -0.5810 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 1.8799 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 -1.5411 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1370 0.3465 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5015 1.0012 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 3.3399 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3974 0.1360 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7722 -1.3901 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3221 -0.1183 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 0.3811 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 0.6499 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 -0.5253 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1521 -0.1591 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4015 0.5023 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5252 -0.6728 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6249 -0.3172 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 -3.4522 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9787 1.9753 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5846 3.4604 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 3.4801 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 4.1183 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4157 -2.2590 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3892 0.0067 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5040 0.9853 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1276 0.8524 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1720 -0.6301 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 1.2388 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6858 -0.9506 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -1.8819 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8737 0.9241 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1015 -1.1929 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 -4.3375 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9385 -3.7702 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5325 -2.7838 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 14 2 0 0 0 0
7 16 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
15 20 2 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 26 1 0 0 0 0
23 39 1 0 0 0 0
24 27 2 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
4.2 InChl
InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
4.3 InChlKey
ONDYALNGTUAJDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=CC=C2)OC)C(=C(C1=O)C(=O)N(C)C3=CC=C(C=C3)C(F)(F)F)O
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
