3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
0.5689 -2.0237 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6894 -1.6030 -0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8095 1.4156 0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 2.4058 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 -1.2925 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3329 -0.5698 -0.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 0.1575 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 0.0872 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 -1.2744 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4493 -1.1364 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9775 1.2229 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 0.7481 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 -0.6347 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4652 1.0073 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0107 -1.7809 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 0.5233 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 -0.8456 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4418 1.6722 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0020 -1.0766 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 -0.1456 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 1.2205 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3305 1.9228 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2699 2.0737 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2046 -2.8454 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2512 2.7387 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 -2.1378 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 1.9471 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9277 -0.5291 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1696 2.5844 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5662 2.5006 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6927 1.1094 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9210 0.2041 -0.1036 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 10 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
21 27 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
4. 国际命名与标识
4.1 IUPAC Name
3,8-dihydroxy-9-methoxy-[1]benzofuro[2,3-b]chromen-11-one
4.2 InChl
InChI=1S/C16H10O6/c1-20-13-5-9-12(6-10(13)18)22-16-14(9)15(19)8-3-2-7(17)4-11(8)21-16/h2-6,17-18H,1H3
4.3 InChlKey
OLPRHWXXQPMQNP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C3=C(O2)OC4=C(C3=O)C=CC(=C4)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
