3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
1.1127 -0.7759 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 2.9145 -0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5154 -0.2805 -2.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 -0.2063 2.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1489 -0.4426 -0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2396 1.7784 0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3130 -2.9681 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4260 0.3726 0.4128 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8762 1.6487 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0635 0.1544 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3620 1.8161 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 0.5676 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -0.6599 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8818 0.0724 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 0.0358 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5399 0.6101 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2079 -1.8485 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9881 -0.1654 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -0.1289 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8072 -0.2476 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6005 -1.8083 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2642 -0.5820 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 0.9217 -3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5977 1.0139 2.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6070 -1.7923 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 0.4429 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 2.5207 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 1.6208 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 0.1633 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 0.0856 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 -2.8062 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3500 -0.5593 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1913 1.5858 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2606 -2.7555 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7362 1.4045 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3482 0.6647 -4.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1047 1.6080 -3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2364 1.4774 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2072 0.7862 3.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 1.7053 3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1664 -2.3306 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6936 -1.7824 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3640 -2.3023 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 21 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
21 22 2 0 0 0 0
22 32 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C18H18O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-7,13,19-20H,8H2,1-3H3
4.3 InChlKey
CTALFFOVOLJORS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2CC(=O)C3=C(C=C(C=C3O2)O)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
