3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-3.9807 1.0156 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6182 -1.3645 0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 2.2334 -0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8154 -2.3919 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6657 -1.7203 -0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9074 -0.6171 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0701 -0.1681 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 -0.1931 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3991 -0.5973 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 0.7724 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6784 -1.2136 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0371 -0.0929 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 -1.0491 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 1.2752 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 1.7434 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6867 -0.1626 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6912 1.0124 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3721 -0.5320 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 0.5410 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 1.8098 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 0.2374 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 0.0841 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5526 0.1025 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8697 -0.2029 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9173 -0.1847 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5759 -0.3373 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9006 -2.2716 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8759 2.8014 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3869 0.7309 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7810 -0.2035 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3594 -1.0438 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4405 1.9795 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3233 1.0082 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7822 0.9213 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3113 -1.3820 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 2.6703 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 -2.8773 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 0.1850 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0534 0.2177 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3711 -0.3196 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4621 -0.2884 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1975 -0.6888 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 18 2 0 0 0 0
6 26 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 15 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)furo[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C20H16O6/c1-20(2,24)16-7-12-14(26-16)8-15-17(18(12)22)19(23)13(9-25-15)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3
4.3 InChlKey
FJWVISOPPWPZGU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC2=C(C3=C(C=C2O1)OC=C(C3=O)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
