3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
2.2995 -2.1189 1.4850 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 -3.4185 1.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0520 -1.3151 2.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7079 -0.0069 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6750 3.7986 -1.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 2.8737 0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 3.1433 -0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3649 0.5228 1.2457 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9204 -2.8487 -1.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 1.1678 -0.9861 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 -1.5483 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 -2.3239 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 -2.6634 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7102 -3.5854 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 -1.3864 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 -0.6199 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5276 -3.4247 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3570 -1.1844 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7554 -0.8082 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 -4.7878 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8941 -1.9293 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3784 0.2080 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9052 1.8213 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1662 -1.8410 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8687 0.1195 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 0.9437 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 -1.1053 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 0.2870 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5137 2.1686 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8397 2.7644 2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 3.4592 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3827 4.0549 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 4.4025 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 2.3951 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7674 2.7856 -2.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 -0.5255 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 -4.1601 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 0.3538 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 -5.4209 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1321 -4.4815 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 -5.4037 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8198 -2.1388 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 0.6989 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -2.9236 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6255 -1.6165 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 0.8419 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5780 1.4068 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1413 2.5071 3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 4.7892 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 5.4092 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2725 1.2924 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7039 1.8475 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 3.8532 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 3.2292 -3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 2.4671 -3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1008 1.9436 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
4 25 2 0 0 0 0
5 31 1 0 0 0 0
5 35 1 0 0 0 0
6 34 1 0 0 0 0
6 53 1 0 0 0 0
7 34 2 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
8 38 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 25 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 24 2 0 0 0 0
19 21 2 0 0 0 0
19 25 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
26 28 1 0 0 0 0
26 34 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoic acid
4.2 InChl
InChI=1S/C25H21N3O6S/c1-14-9-19(35(32,33)18-8-3-5-15(10-18)25(30)31)12-20-22(14)27-13-21(24(26)29)23(20)28-16-6-4-7-17(11-16)34-2/h3-13H,1-2H3,(H2,26,29)(H,27,28)(H,30,31)
4.3 InChlKey
SZZXZRJNNBZBOV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C(C(=CN=C12)C(=O)N)NC3=CC(=CC=C3)OC)S(=O)(=O)C4=CC=CC(=C4)C(=O)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
