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
0.5925 1.0986 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 -2.0702 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 2.7858 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4163 0.8544 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1384 -3.4612 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8746 0.7457 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 -1.1358 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3278 0.1102 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 -0.9165 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 0.3810 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8086 0.4717 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5573 -0.7577 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 -2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 -1.7232 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3163 1.6457 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 1.1120 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 -0.6555 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1756 0.2875 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 -1.1043 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 1.7583 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5188 0.6149 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4764 2.2786 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -2.8066 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0666 2.1935 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 -1.5449 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9501 -1.7245 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1655 2.7463 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6270 2.5666 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1003 1.6918 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0356 2.7011 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0371 2.7011 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5354 2.5572 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 13 2 0 0 0 0
6 21 1 0 0 0 0
6 29 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
14 19 2 0 0 0 0
14 23 1 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
19 26 1 0 0 0 0
20 21 2 0 0 0 0
20 27 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dihydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one
4.2 InChl
InChI=1S/C16H10O6/c1-20-8-2-3-9-11(6-8)21-15-13(9)16(19)22-12-5-7(17)4-10(18)14(12)15/h2-6,17-18H,1H3
4.3 InChlKey
AAKHRTZXSZBLFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4OC3=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
