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
0.5226 -0.1208 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6588 -1.7341 1.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 -1.6052 -2.3174 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7179 0.6641 0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0941 -2.0703 -2.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 -1.8995 -1.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7821 0.2571 2.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 -0.1985 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 1.0052 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2739 -0.5300 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3803 2.0116 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 -1.1164 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5801 1.2908 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 -1.0314 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 -0.3726 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 -1.1825 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8684 -0.8307 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -1.4810 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4000 0.3729 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 2.7767 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8459 -1.2608 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6455 0.0614 1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7196 3.3316 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 -0.1656 1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6207 -0.8254 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 3.3185 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 4.0488 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 -2.7139 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8178 1.5180 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 2.7422 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 -2.0572 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9987 2.2289 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 2.8954 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 0.5766 2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 -1.0032 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 4.3405 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 2.8762 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3301 2.7473 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 3.5774 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 5.0965 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 4.0336 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 -2.0523 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 1.5368 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 -2.1490 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5757 -3.3345 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9795 -2.2356 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9080 -3.3542 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 0.0178 2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 17 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 19 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 44 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 16 2 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 32 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 19 2 0 0 0 0
20 23 2 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 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-[4-hydroxy-5-methoxy-2-(3-methylbut-2-enyl)phenyl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O7/c1-10(2)4-5-11-6-14(23)16(27-3)9-13(11)21-20(26)19(25)18-15(24)7-12(22)8-17(18)28-21/h4,6-9,22-24,26H,5H2,1-3H3
4.3 InChlKey
WIHQAFLBAOVXLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC)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
