3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-0.0793 0.1463 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8109 -1.9082 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5397 -1.4926 0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8434 3.1117 -0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3747 3.4825 -0.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3619 3.9313 -0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1849 -0.4078 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 -2.3243 -1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 0.4098 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 1.6804 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 -0.6616 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 1.1889 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9797 2.7932 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3017 1.8899 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6723 -0.4567 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4608 2.4613 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 0.7701 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 0.8166 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 -4.0385 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3493 -4.3167 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8408 0.7968 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9372 0.3467 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 -2.6859 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 0.4009 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2686 -0.0492 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 -0.0220 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3728 -3.2978 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9955 -1.7362 1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8557 -0.8289 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2483 0.9720 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9905 -4.0988 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 -4.7947 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 -4.3007 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6711 -5.3206 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 1.1236 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 0.3191 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6479 0.4241 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7636 -0.3670 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 -2.2975 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4138 -3.2544 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 -3.5689 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1466 3.7762 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 3.1355 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5425 -0.8688 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1538 -1.9710 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6723 -2.5946 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8776 -1.0997 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 -0.0153 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3943 -1.7263 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 16 1 0 0 0 0
5 43 1 0 0 0 0
6 13 2 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 23 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
15 18 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 27 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
22 25 2 0 0 0 0
22 36 1 0 0 0 0
24 26 2 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
25 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3,5-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl] butanoate
4.2 InChl
InChI=1S/C21H20O8/c1-4-5-15(23)28-20-14(27-3)10-13(22)16-17(24)18(25)19(29-21(16)20)11-6-8-12(26-2)9-7-11/h6-10,22,25H,4-5H2,1-3H3
4.3 InChlKey
ZRKHWLRSNPTLPH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)OC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)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
