3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-0.2475 0.0832 -0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 2.0229 0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1880 -2.6897 0.3904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -3.3887 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 -3.6766 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5774 1.2245 1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0277 0.2409 -0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7858 2.3971 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4016 1.0420 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6005 -0.1001 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 2.7063 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 3.5876 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1832 -1.3578 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 0.9205 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0046 2.5069 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5692 -1.4839 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 -0.3401 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3160 -2.5459 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5757 -1.0315 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 -2.2992 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0035 -0.6948 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2969 2.7646 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 0.1153 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7315 -1.1886 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9791 0.4316 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 -0.8724 -1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7073 -0.0622 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7630 1.6879 2.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0271 2.0384 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4685 2.6245 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 3.7278 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4761 3.5424 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 3.7387 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 4.5282 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5994 2.3496 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4474 -0.4382 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 2.8079 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 2.9340 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5139 1.7443 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 0.4672 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 -1.8148 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 -3.4080 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6383 -1.2621 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 -4.1856 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 -0.1872 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3995 2.3046 3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 2.3330 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 0.8592 3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 20 1 0 0 0 0
4 44 1 0 0 0 0
5 18 2 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 27 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 22 2 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(2-methylbut-3-en-2-yl)chromen-4-one
4.2 InChl
InChI=1S/C21H20O7/c1-5-21(2,3)16-13(24)9-12(23)15-17(25)18(26)19(28-20(15)16)10-6-7-11(22)14(8-10)27-4/h5-9,22-24,26H,1H2,2-4H3
4.3 InChlKey
BLDDYUBVDIKZAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)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
