3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-3.7725 -1.2986 -0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 1.8390 -1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9895 -0.7335 1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 2.1788 0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9189 -2.2713 -0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 1.6276 0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9886 0.7118 0.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 -0.1327 -0.2920 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5457 1.0719 -0.2613 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0744 -0.4625 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2452 0.3645 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4509 -0.9698 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9415 -1.7183 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8747 0.7152 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 0.8629 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 -1.8592 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 -0.0238 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -1.3730 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 0.4524 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 2.8734 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -0.5644 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 -1.8162 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -0.2288 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -0.4218 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 0.2809 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2509 -0.1056 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7577 0.5972 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6765 0.4040 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3228 0.0356 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6124 1.7078 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3580 -2.6001 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7697 -1.6012 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 -1.9491 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6474 1.0445 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2464 1.5703 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3736 0.4297 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 -2.8991 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3604 -0.9252 2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7045 3.4103 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3250 3.5812 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6193 2.4604 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 2.3923 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 -2.6397 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 -0.8130 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7121 0.4333 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9619 -0.2572 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0769 0.9924 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1046 1.0508 1.5051 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 20 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 19 2 0 0 0 0
7 28 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 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 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 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)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C21H20O7/c1-21(2,25)20-19(26-3)16-14(28-20)8-13-15(18(16)24)17(23)12(9-27-13)10-4-6-11(22)7-5-10/h4-9,19-20,22,24-25H,1-3H3
4.3 InChlKey
RAFBVESTDOVORR-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)OC)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
