3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
0.1866 1.5327 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 -1.7947 -0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5968 -2.4952 -0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0155 1.6122 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2474 -3.0591 -0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2421 0.7488 0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 -0.7151 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 -0.4032 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 0.4870 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4415 0.9899 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 0.6624 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 -1.1293 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 -0.5262 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 -1.9498 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 1.7101 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 -0.4290 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8152 0.9647 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7517 1.8829 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2237 -0.5174 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1497 1.9017 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8809 0.7092 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6252 -3.2170 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9810 3.0343 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 2.7882 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7255 -0.9802 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 2.8195 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 -1.4447 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 2.8581 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -4.2785 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8245 -2.8907 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 -3.0878 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5269 3.3670 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 3.4840 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0191 3.3827 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 1.6758 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 14 2 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 16 2 0 0 0 0
13 19 1 0 0 0 0
15 17 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-7,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one
4.2 InChl
InChI=1S/C17H12O6/c1-20-9-6-12(21-2)14-13(7-9)22-16-10-4-3-8(18)5-11(10)23-17(19)15(14)16/h3-7,18H,1-2H3
4.3 InChlKey
GYNHMEBOILXPQT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)OC)C3=C(O2)C4=C(C=C(C=C4)O)OC3=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
