3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
0.1675 -1.5693 -0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6143 3.1619 -0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 1.6075 -1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 1.8935 -0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9552 0.4082 0.4508 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 -0.5411 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 0.6015 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 -1.8134 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 0.8265 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 -0.3939 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1685 2.0610 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 -3.1103 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5487 0.4443 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 0.9866 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3301 -1.9527 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1298 -0.8232 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3967 3.0789 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 0.2757 1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -0.0694 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 -3.4701 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8667 1.4940 2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 -0.5414 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3080 -0.0555 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7910 -0.9996 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 -0.5138 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8200 -0.9858 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 -3.1296 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 -3.9309 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2164 1.2978 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 -2.9301 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 -0.9240 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1028 3.0952 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 3.0658 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 3.9995 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 -0.6311 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4172 0.1442 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 -3.7558 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 -4.3338 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9244 -2.6651 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 -1.3660 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6071 1.3302 3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 1.7744 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2986 2.3650 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 -0.5936 -1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1753 0.2763 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9776 -1.3737 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3789 -0.5088 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8085 -1.3452 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 40 1 0 0 0 0
2 11 2 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,5-diethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
4.2 InChl
InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3
4.3 InChlKey
DIKSYHCCYVYKRO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C2C(=CC=C1)N(C(=O)C(=C2O)C(=O)N(CC)C3=CC=CC=C3)C
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
