3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-3.9586 -0.0051 -1.5833 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8602 -0.3686 -0.5695 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0851 -1.4766 0.0607 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 0.7503 0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 1.6997 -0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -0.0036 1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3251 -4.4293 1.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 -2.4809 2.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6734 -0.5271 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4423 3.6246 0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 0.8735 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6671 1.5101 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 2.9062 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 1.6110 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 0.7916 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7180 -1.6090 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9284 3.5380 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 1.4490 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 2.9720 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1227 2.8240 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 -2.9271 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 1.0082 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 -1.3671 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 -3.9885 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 -2.4286 -2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 -3.7392 -2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -3.2211 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3157 1.2018 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 -0.2811 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1576 2.0928 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6756 -0.7710 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 -0.2827 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9789 4.6144 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4864 3.6260 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 3.3507 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 -0.3574 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9449 -5.0200 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6664 -2.2348 -3.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 -4.5651 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 0.1785 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7204 1.2027 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1921 1.7405 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7526 2.1159 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1487 3.1237 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 -4.6195 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 18 1 0 0 0 0
4 29 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 22 2 0 0 0 0
7 27 1 0 0 0 0
7 45 1 0 0 0 0
8 27 2 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
14 19 2 0 0 0 0
14 22 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 23 2 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
23 25 1 0 0 0 0
23 36 1 0 0 0 0
24 26 1 0 0 0 0
24 37 1 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
28 30 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid
4.2 InChl
InChI=1S/C20H15F3N2O5/c1-2-29-19(28)14-10-24-15-8-7-11(30-20(21,22)23)9-13(15)17(14)25-16-6-4-3-5-12(16)18(26)27/h3-10H,2H2,1H3,(H,24,25)(H,26,27)
4.3 InChlKey
FWJMVZAVAUGMDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN=C2C=CC(=CC2=C1NC3=CC=CC=C3C(=O)O)OC(F)(F)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
