3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
4.7242 -1.7257 -0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 1.1988 -0.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6403 0.0501 0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5013 -3.1400 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 1.8378 -0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 -0.4007 -0.3066 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9817 0.6361 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 -0.4221 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3747 0.3665 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3853 1.9020 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2934 1.0118 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -0.2527 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0513 2.0877 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8475 -0.8830 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2424 1.4832 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0344 -2.0097 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 0.0965 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5906 -0.2856 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 0.6288 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3063 -0.0605 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3508 -1.4345 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 0.9735 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -1.3211 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5266 1.0868 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4793 -0.9959 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8497 -0.4282 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9396 2.7680 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 -1.1133 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 3.0787 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8719 -1.1181 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2526 1.1370 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8220 1.9228 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3454 2.2672 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3757 -0.5157 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0972 -0.5112 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 -1.3539 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9012 -2.4209 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6235 1.9060 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2836 -2.2385 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9804 2.0710 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0911 -1.4307 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5621 -1.7767 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5240 -1.2071 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2869 0.0228 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7814 0.3640 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 16 2 0 0 0 0
5 19 2 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 36 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 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
17 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-ethoxyphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
4.2 InChl
InChI=1S/C20H19NO5/c1-3-24-15-6-4-14(5-7-15)21-19(22)12-25-16-8-9-17-13(2)10-20(23)26-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,21,22)
4.3 InChlKey
XWWYGDWDBVTROO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)NC(=O)COC2=CC3=C(C=C2)C(=CC(=O)O3)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
