3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-0.4004 -0.3522 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 1.7374 1.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 2.7826 -0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 1.5859 -0.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 -3.0986 0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 -2.4992 -0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8815 -0.8706 0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 1.0577 0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8039 1.2153 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5355 1.6262 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4656 0.5290 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 -0.5808 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 0.6559 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 0.4851 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 -1.8146 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4384 -0.6748 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1052 1.4786 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4452 -0.7561 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 -1.8979 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6926 -1.1934 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 0.9601 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 -0.3758 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 2.2755 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4304 0.7173 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 -2.6931 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4824 1.7794 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 -1.3156 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 2.5206 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 -0.8368 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0981 1.6081 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9204 2.3507 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2890 -2.9778 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 -2.6865 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 -0.1628 0.8790 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 8 1 0 0 0 0
2 26 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
17 21 2 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,4-dihydroxyphenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3-one
4.2 InChl
InChI=1S/C15H12O7/c16-8-4-11(19)13-12(5-8)22-15(21,14(13)20)6-7-1-2-9(17)10(18)3-7/h1-5,16-19,21H,6H2
4.3 InChlKey
VCLACNNZBMRRES-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)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
