3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-0.5578 -0.6669 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7330 2.7742 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 -2.8240 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0398 -0.0279 -0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4525 2.1825 -0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 3.1127 -0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9250 -2.5311 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4579 -0.8319 -2.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3128 -0.4014 2.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7321 -0.9599 0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4756 0.8078 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9115 -0.4581 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 0.4292 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7115 0.0655 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 1.7024 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5869 1.9763 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7332 -1.5820 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 0.9603 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6832 -0.1653 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1194 -1.4339 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 0.0016 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4245 -0.2157 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -0.5602 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7012 -0.3427 1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 -0.6236 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 3.0504 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 -3.5385 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7141 0.1628 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 -0.7443 -3.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9221 0.7966 3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6526 -0.1150 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8030 0.2179 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8748 -0.1640 -1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7847 2.8824 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8495 -2.2470 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 2.2343 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2220 3.2868 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 3.9330 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 -2.9929 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 -4.5064 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 -3.7119 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5274 -0.6761 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7879 0.2180 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3975 1.0997 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -1.4842 -3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 -0.9883 -4.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 0.2746 -3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1730 1.5855 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 1.1287 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3706 0.5878 4.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5832 -0.0940 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2839 0.9129 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8747 -0.5275 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 34 1 0 0 0 0
6 16 2 0 0 0 0
7 20 1 0 0 0 0
7 35 1 0 0 0 0
8 23 1 0 0 0 0
8 29 1 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
10 25 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
21 24 1 0 0 0 0
21 32 1 0 0 0 0
22 23 2 0 0 0 0
22 33 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
26 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 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3,6,8-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C21H22O10/c1-25-10-7-9(8-11(26-2)17(10)27-3)16-20(29-5)14(23)12-13(22)19(28-4)15(24)21(30-6)18(12)31-16/h7-8,22,24H,1-6H3
4.3 InChlKey
QXRNWRWFNALYGH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)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
