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
1.6329 0.5248 0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 1.8169 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 -3.1077 -0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7626 1.6772 -1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8645 -0.2564 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2925 0.1122 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 0.6672 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5306 -1.1168 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4381 -0.3232 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3464 1.1760 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4651 -0.0772 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 -0.9338 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5977 -1.1210 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 0.2855 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9577 1.1446 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5802 1.3276 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5210 -0.4948 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 -2.0143 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1549 -1.7080 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 -0.1289 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5030 0.9378 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7209 -0.8695 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8463 1.2637 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -0.5435 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6270 0.5230 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7349 1.2386 -2.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -1.9570 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3445 -0.8729 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5639 -1.4726 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4658 -0.6359 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7824 -1.1615 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1897 0.5033 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2688 1.4887 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2204 2.0707 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3622 0.7989 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 -1.1772 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9982 -2.0704 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 1.9980 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 2.2816 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8689 -2.4859 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3010 -1.7012 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2918 2.0936 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6718 -1.1191 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6728 0.7771 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 1.9043 -3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3471 0.2181 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7365 1.2913 -3.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 7 2 0 0 0 0
3 18 2 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(2-methoxyphenyl)-4-oxochromen-6-yl]-2,2-dimethylpropanamide
4.2 InChl
InChI=1S/C21H21NO4/c1-21(2,3)20(24)22-13-9-10-18-15(11-13)16(23)12-19(26-18)14-7-5-6-8-17(14)25-4/h5-12H,1-4H3,(H,22,24)
4.3 InChlKey
LRXFOXRMUUENIF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)NC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3OC
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
