3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-0.9618 -1.5280 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 -1.0821 -0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4374 -3.4714 0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8540 -1.8716 0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 2.5806 -0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -0.3232 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2517 -0.1530 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 -1.5493 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 1.1346 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2867 0.4833 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 -1.2244 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3662 -0.2934 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 -2.6320 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5916 -2.4408 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 -0.0718 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 1.9382 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 3.1694 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 1.1623 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6402 -1.0912 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0181 -0.8764 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6840 1.3771 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 3.9160 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 3.9198 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5400 0.3578 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 -1.4305 -1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5845 0.9442 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 1.7004 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 1.5055 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -3.5678 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3305 1.4591 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6543 1.9684 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2594 -2.0628 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2854 4.8419 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 4.1663 2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 3.3205 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0679 3.6659 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 5.0009 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9208 3.7371 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -4.2339 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6140 0.5250 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9464 -0.9031 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3318 -1.1552 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1884 -2.5074 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3256 -2.6548 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4624 3.1671 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 39 1 0 0 0 0
4 20 1 0 0 0 0
4 44 1 0 0 0 0
5 21 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 24 1 0 0 0 0
21 24 2 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 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-[6-hydroxy-5-methoxy-4-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C20H20O5/c1-11(2)4-5-15-16-9-18(12-6-13(21)8-14(22)7-12)25-19(16)10-17(23)20(15)24-3/h4,6-10,21-23H,5H2,1-3H3
4.3 InChlKey
BILBQNGVYFSUOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC2=C1C=C(O2)C3=CC(=CC(=C3)O)O)O)OC)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
