3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
2.1290 -3.5404 -0.1330 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1864 -1.7358 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 2.9623 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4345 1.3411 1.6656 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 1.6829 0.2339 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8730 0.3642 -0.4317 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 0.3905 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 0.6363 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 -0.7425 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9435 -0.5848 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2713 1.8604 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 0.8122 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 0.3593 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6048 0.2234 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 -2.0153 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 -0.1046 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 2.8581 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1586 -1.0445 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 -2.1645 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 1.6659 -2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4929 -0.6973 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2295 0.0378 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7822 -1.1476 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5188 -0.4123 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7952 -1.0051 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3218 0.1979 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 -0.4835 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2862 1.0692 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0060 2.9291 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 2.7810 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9425 3.7801 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2281 -1.1530 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 -3.1427 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4468 1.6010 -3.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1256 2.4781 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 1.9749 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 -0.8499 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0706 0.4673 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 -1.5129 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9963 -1.6153 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3069 -0.3070 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7984 -1.3582 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
13 20 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
4.2 InChl
InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3
4.3 InChlKey
GKWPCEFFIHSJOE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C1=CC=CC=C1)C(=O)C2=C(C3=C(C=CC=C3Cl)N(C2=O)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
