3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
0.5521 -0.4205 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8813 1.6467 0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5533 -3.7352 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 0.5441 2.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7363 0.8203 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6840 0.7364 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9258 -0.3773 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5230 -1.6081 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0432 2.0501 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 0.5828 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4526 -2.5607 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 -1.7339 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8901 -1.7861 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6709 -0.6656 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 2.7338 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 -2.1935 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2617 3.1287 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.4039 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5579 -0.7943 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1119 -1.2648 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 2.9797 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 3.7903 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7279 -0.0458 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 -0.5163 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5898 0.0933 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2647 1.8972 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 2.7367 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3460 -2.7466 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7533 -0.7702 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2819 2.9209 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1708 -3.2329 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 -0.9027 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 -1.7334 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8095 1.3584 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 2.3884 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 2.4861 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 3.9643 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 3.8866 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4678 4.7957 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 3.2057 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9446 -0.4161 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3094 0.3430 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2059 0.8060 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 11 2 0 0 0 0
4 23 1 0 0 0 0
4 42 1 0 0 0 0
5 25 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
12 16 2 3 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
19 32 1 0 0 0 0
20 24 2 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-one
4.2 InChl
InChI=1S/C20H18O5/c1-11(2)3-5-13-15(21)8-6-14-19(24)18(25-20(13)14)10-12-4-7-16(22)17(23)9-12/h3-4,6-10,21-23H,5H2,1-2H3
4.3 InChlKey
GKIZWUHTCYQZHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1OC(=CC3=CC(=C(C=C3)O)O)C2=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
