3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.6321 -1.1115 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6130 -1.5307 -2.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0761 1.9014 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9846 -2.9224 0.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 -0.2113 -1.6081 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 0.3063 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7468 -1.1040 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0563 0.4313 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4163 -0.4927 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 -1.9299 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2186 -0.9752 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3110 0.9458 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1922 1.1860 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4475 1.7015 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8868 1.8211 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 -0.7711 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 -1.7345 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 -0.9972 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 0.3204 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0449 1.0186 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1544 -0.0926 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 1.2250 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8972 3.0157 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 -0.5764 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4525 -2.7522 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 -2.3827 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6946 -0.1056 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 0.8643 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5426 1.2855 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9910 2.1976 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7713 2.4098 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 -1.8567 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 0.4952 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0604 -0.2583 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 2.0647 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8138 3.6129 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 3.6612 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7761 2.6960 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 11 2 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-oxo-1H-quinolin-3-yl)methyl 4-methoxybenzoate
4.2 InChl
InChI=1S/C18H15NO4/c1-22-15-8-6-12(7-9-15)18(21)23-11-14-10-13-4-2-3-5-16(13)19-17(14)20/h2-10H,11H2,1H3,(H,19,20)
4.3 InChlKey
NOTAJQNFWFLWRX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)OCC2=CC3=CC=CC=C3NC2=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
