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
1.2906 1.0545 -0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1777 0.3933 -1.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0083 -0.6516 2.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7195 2.7800 0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6363 -1.5034 2.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 -1.5289 1.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5234 1.1309 -2.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 0.4858 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 1.1448 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6276 -0.8084 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4575 0.5969 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 1.0313 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 2.3492 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 -0.2606 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 0.6156 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 -0.2414 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4718 2.2358 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -0.7383 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 -1.9993 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4689 2.8948 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4414 -0.6742 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3997 1.0851 -1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 -2.9075 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7304 0.6745 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2501 -0.2035 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 -4.0280 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6666 -2.9261 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3346 -0.0012 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -0.7284 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5554 -0.9867 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4166 2.8763 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8340 -2.1177 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 3.8339 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 1.7691 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2873 -0.5246 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6358 -3.9795 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2931 -4.9961 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -3.9888 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3785 -3.8488 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3529 -2.0917 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7598 -2.8949 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 -1.2450 3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7258 3.6110 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1051 0.7719 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1024 -0.2235 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7353 -0.9087 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3454 -1.7928 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4114 0.7463 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 18 2 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 19 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 20 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 21 2 0 0 0 0
15 22 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
19 23 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
25 35 1 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 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 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-methoxy-2-(3-methylbut-2-enyl)phenyl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O7/c1-10(2)4-5-12-13(6-7-14(23)20(12)27-3)21-19(26)18(25)17-15(24)8-11(22)9-16(17)28-21/h4,6-9,22-24,26H,5H2,1-3H3
4.3 InChlKey
ZKZZUIRTCQKWIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1OC)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)C
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
