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
0.8834 -2.3188 0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9886 2.4424 -0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9340 0.2571 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 1.2996 -0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 -0.3746 -0.7440 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 0.0500 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 -1.1395 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8447 0.0966 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7813 2.5346 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 1.3803 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4896 -1.0840 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 -0.0194 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6450 -2.3698 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 0.1558 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 2.9036 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7650 -1.2464 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0364 -2.4222 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 0.9255 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 -0.2150 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5310 0.8755 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5582 -1.1468 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8999 1.0342 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9272 -0.9881 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5981 0.1023 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5854 -0.7326 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 2.4468 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1229 3.3565 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 0.8608 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 -3.3207 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6499 3.0628 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1019 2.1436 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9832 3.8360 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8490 -1.2805 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5469 -3.3804 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 1.8091 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 0.2910 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 1.2793 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 -2.8221 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 1.6064 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 -2.0002 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4172 1.8856 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 -1.7487 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6420 -0.4524 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1966 -0.7461 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5442 -1.7197 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 38 1 0 0 0 0
2 10 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 14 2 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-4-hydroxy-3-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]quinolin-2-one
4.2 InChl
InChI=1S/C20H20N2O3/c1-4-22-17-8-6-5-7-16(17)19(23)18(20(22)24)13(2)21-14-9-11-15(25-3)12-10-14/h5-12,23H,4H2,1-3H3
4.3 InChlKey
KPGUAULNQROSLN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=CC=CC=C2C(=C(C1=O)C(=NC3=CC=C(C=C3)OC)C)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
