3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.3336 0.7434 -0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3388 2.8619 -0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 -2.6577 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1354 -0.0058 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 -2.1784 0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 2.5139 -0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0572 -3.0557 0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 1.1649 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -0.7671 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0159 0.5072 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -0.3347 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8599 1.6117 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 -1.9140 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9394 -0.9475 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8077 -1.6114 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7816 0.1586 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2432 1.4358 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 0.0578 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 0.0898 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 0.3980 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6201 0.4617 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 0.7701 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3038 0.8019 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 3.3438 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0159 -3.2122 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7963 -0.2359 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 -0.1614 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 0.3788 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1216 0.4848 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1715 1.0342 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8229 -2.8648 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9899 2.2125 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6783 2.8520 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6793 4.4139 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5601 3.2205 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5137 -2.4993 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 -3.6128 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -4.0461 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8702 -0.3090 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4571 -1.1757 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6217 0.5923 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9078 1.1313 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 14 1 0 0 0 0
5 31 1 0 0 0 0
6 17 1 0 0 0 0
6 32 1 0 0 0 0
7 13 2 0 0 0 0
8 23 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 12 2 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6,8-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O8/c1-23-16-11(20)10-12(21)17(24-2)14(8-4-6-9(19)7-5-8)26-15(10)18(25-3)13(16)22/h4-7,19-20,22H,1-3H3
4.3 InChlKey
KHZSFBNUQVEEQR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)OC)OC)O
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
