3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-3.9710 -1.2430 -0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7537 1.6215 -2.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 0.0782 1.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6836 -2.3039 -0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 2.2775 -0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6099 1.6721 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8293 0.7065 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 0.0245 -0.4248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6721 1.1708 -0.6729 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2687 0.0635 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3958 0.4411 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6415 -0.9232 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0953 1.3335 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1143 -1.1826 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 0.9336 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 -1.8505 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 0.0112 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3154 -1.3689 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 0.4792 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 -0.5719 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 -1.8496 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 -0.2371 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7350 -0.7067 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2334 0.5497 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0862 -0.3896 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5845 0.8668 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5109 0.3971 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4719 0.0371 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 2.0293 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8696 1.4331 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 2.2405 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5930 1.3162 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5087 -2.0955 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9197 -1.2830 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5669 -1.1420 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8333 -2.9145 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6333 2.0188 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5600 0.1075 2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0342 2.4871 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 -2.6969 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 -1.3166 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 0.9206 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8030 -0.7572 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 1.4796 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9434 1.2566 1.2980 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 9 1 0 0 0 0
2 37 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
6 19 2 0 0 0 0
7 27 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-dihydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C20H18O7/c1-20(2,25)19-18(24)15-13(27-19)7-12-14(17(15)23)16(22)11(8-26-12)9-3-5-10(21)6-4-9/h3-8,18-19,21,23-25H,1-2H3
4.3 InChlKey
DMNFLFWDOVOSQV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1C(C2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)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
