3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-0.2126 0.5578 -0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 -2.7764 0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9587 2.5971 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6796 2.1137 -0.5638 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9462 -2.5293 0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 -3.2995 0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 1.2662 0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -1.0370 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 0.2603 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -0.4795 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3461 -1.7724 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 -2.1406 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 1.3245 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -1.2806 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 -0.0230 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8049 1.0854 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 -0.2146 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 0.0358 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 0.3518 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 0.4687 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9931 0.7849 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 0.8432 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7067 -3.3183 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 3.1212 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1784 2.7585 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7408 1.3021 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3664 -0.3968 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3987 -0.2418 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 0.3126 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 0.4921 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4375 1.0759 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2449 -3.1873 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8730 -3.7600 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4186 -4.1196 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2198 -2.5849 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4524 2.6241 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4618 4.1816 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1406 3.0459 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7385 2.0501 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8537 3.5598 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 3.1970 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2906 2.0146 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8424 0.3018 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7525 1.6613 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 12 2 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)16-19(25-4)15(21)14-12(20)9-13(23-2)17(24-3)18(14)26-16/h5-9,20H,1-4H3
4.3 InChlKey
SQOMVBRIXCJFKW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)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
