3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
1.0478 3.5032 1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 3.0241 0.8604 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8874 -3.0068 -0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 -3.5423 1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7637 -0.5337 1.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 -1.0582 -1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 2.3043 -0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4623 2.6059 -0.7652 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1987 0.8922 0.2569 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1748 1.4620 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 3.4006 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 -0.1291 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 0.1463 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 3.0392 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5676 0.3666 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8289 -1.3779 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0151 -0.8380 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5510 0.1538 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8126 0.1072 -1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -2.3429 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 -2.0744 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 -0.3267 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 -0.3732 -1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0562 -0.5900 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9852 -2.9876 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8133 -1.8250 1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6387 2.4706 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4968 3.4913 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 1.0249 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 1.7105 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 1.3454 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 4.3698 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0041 3.1746 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 -1.6026 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 -0.6339 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3595 0.3580 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 0.2659 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2546 -0.5775 -2.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4564 -4.1038 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 -3.1227 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5381 -2.0472 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 -3.8130 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8516 -1.1117 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8910 -2.0218 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 -2.6017 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6536 -1.8441 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 39 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
4.2 InChl
InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3
4.3 InChlKey
CAYMSCGTKZIVTN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(C3COC(=O)C3CC2=C1)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
