3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
4.8324 -1.6920 -0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 1.1744 -0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0691 2.1626 0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3697 -2.6010 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6291 -3.0787 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4444 1.7675 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 -0.4837 -0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0417 0.6686 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2837 -0.3983 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 0.4192 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3590 1.0060 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 1.9238 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 -0.2479 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0917 2.0903 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9287 -0.8213 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2744 1.5456 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5087 -0.3941 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 0.0560 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 -1.9571 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2144 0.5625 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2518 -1.5565 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 0.8544 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4729 0.9430 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6249 -1.4680 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2354 -0.2181 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4762 2.1800 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7677 -2.4372 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 2.7958 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -1.1141 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 3.0732 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9528 -1.0416 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8333 1.9700 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3755 2.3379 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2867 1.2141 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 -0.5595 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 -0.5436 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 -1.4303 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 -2.5326 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 1.7934 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2984 -0.1495 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7311 1.7297 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0306 1.7324 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7797 3.2310 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9628 -1.9422 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2010 -3.4406 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2623 -1.9375 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 37 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3,5-dimethoxyphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
4.2 InChl
InChI=1S/C20H19NO6/c1-12-6-20(23)27-18-10-14(4-5-17(12)18)26-11-19(22)21-13-7-15(24-2)9-16(8-13)25-3/h4-10H,11H2,1-3H3,(H,21,22)
4.3 InChlKey
LHGLQQKWVGWQNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NC3=CC(=CC(=C3)OC)OC
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
