3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.7123 0.5735 -0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 2.7118 -0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 -2.3541 -0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 2.3571 -0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 -3.2532 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 -0.9435 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6392 0.3393 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4784 1.4536 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5692 -1.1222 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5713 -0.5149 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 -2.1005 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 1.2794 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4062 -0.0058 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 -1.7955 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -0.1501 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 0.0218 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 0.0249 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0659 0.3661 -1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0003 0.3694 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7086 0.5399 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 3.0567 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4533 -2.9460 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0968 2.0923 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 -0.2042 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8630 -2.6282 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2276 -0.1092 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1104 -0.1033 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6175 0.4992 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5009 0.5051 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7606 0.8082 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 2.4504 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 4.1044 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9153 2.9646 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3178 -2.4453 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6007 -2.8930 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 -3.9969 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3899 1.5754 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6072 3.0612 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4286 1.5641 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 11 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7,8-trimethoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C18H16O5/c1-20-14-10-15(21-2)17(22-3)18-16(14)12(19)9-13(23-18)11-7-5-4-6-8-11/h4-10H,1-3H3
4.3 InChlKey
VFRLJCKMHUJGFR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C2=C1C(=O)C=C(O2)C3=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
