3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
2.9277 0.4701 -1.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1953 2.4080 -0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6382 -1.6396 2.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 1.7748 1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 -1.0535 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 0.9290 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 -1.5735 -1.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2696 -0.5758 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 0.1746 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 -1.0273 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2742 0.5900 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5364 -0.9077 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 1.3794 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 0.2601 2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9047 1.6714 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 1.2138 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6721 -0.4903 2.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6816 -2.7270 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4316 -1.9474 -2.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7177 1.4540 -2.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4230 1.8885 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4071 2.7097 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 0.5420 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9248 0.8314 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6604 2.1799 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 0.0123 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5443 -1.7131 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4217 -3.1749 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2318 0.2788 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7114 -3.9377 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 -1.7676 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7886 -0.1514 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 0.5758 3.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 -0.7433 3.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2872 -3.5146 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8694 -2.4667 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 -3.1609 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0143 -1.0770 -3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1284 -2.7292 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 -2.3084 -3.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 2.0480 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6089 1.9856 -3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 0.4982 -3.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6569 -1.7711 3.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2054 3.7607 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9373 -0.1148 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4168 2.8354 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 -1.0419 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3407 -1.2277 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7711 -1.6324 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6010 -3.6418 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1430 -3.2430 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5947 -4.9847 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5355 -3.5101 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9874 -3.9139 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 44 1 0 0 0 0
4 13 2 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 29 2 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 2 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
16 20 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propyl 4-[8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-4-oxochromen-3-yl]oxybenzoate
4.2 InChl
InChI=1S/C23H25NO6/c1-5-12-28-23(27)15-6-8-16(9-7-15)30-21-14(2)29-22-17(20(21)26)10-11-19(25)18(22)13-24(3)4/h6-11,25H,5,12-13H2,1-4H3
4.3 InChlKey
CLFGNNTYTDKTRA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC(=O)C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3CN(C)C)O)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
