3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-2.9126 -2.5215 0.8407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 1.1172 -1.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 -2.5015 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3483 -1.5369 0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 2.7322 0.6607 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4668 1.1922 0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 1.2705 -0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5237 0.6791 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.5862 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0834 -0.7179 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 -1.2840 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3179 0.6329 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7393 1.3329 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2714 -1.1670 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7820 2.5875 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 -1.4094 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7041 0.7435 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4705 -0.5072 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8842 -0.5822 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 -0.6699 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6130 -1.2116 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 0.7925 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0318 -1.3610 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 -0.7651 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1430 1.3886 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2906 0.6098 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1673 -1.7123 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9664 3.4547 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9685 2.3127 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1240 -2.1457 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 3.3196 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 2.5387 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 2.9231 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6359 1.2633 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2179 -0.9710 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 0.2766 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 -2.1839 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0418 1.3773 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9990 -2.4344 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0540 -2.9108 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3146 2.1465 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6055 -2.2112 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5461 -0.7484 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0176 -2.3422 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 3.4191 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1980 3.1322 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 4.5048 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 40 1 0 0 0 0
2 12 2 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 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
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 3 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-methylquinolin-2-one
4.2 InChl
InChI=1S/C21H19NO6/c1-22-14-7-5-4-6-13(14)19(24)18(21(22)26)15(23)9-8-12-10-16(27-2)20(25)17(11-12)28-3/h4-11,24-25H,1-3H3
4.3 InChlKey
KEAIUQFRVZYJAR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(=C(C1=O)C(=O)C=CC3=CC(=C(C(=C3)OC)O)OC)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
