3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-1.6614 -0.2406 0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2493 -1.6021 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 0.5189 2.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5065 -3.7415 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 0.1491 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 -0.8470 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 -0.2584 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 -0.5853 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 0.6339 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 1.9751 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8357 -0.2917 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4151 1.5039 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 -0.0613 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -0.6305 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 2.4096 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8776 -2.1211 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4109 0.1552 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0500 0.3005 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2573 -2.5681 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 -0.1546 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8972 2.9667 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2109 0.4316 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 0.2085 -1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 1.8490 2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4144 1.8797 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 -0.8760 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 3.4535 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -2.9012 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7336 0.4814 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5069 -0.9340 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1114 0.5412 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0196 -0.3246 -3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 3.9916 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4835 2.9350 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 2.7708 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1457 0.7117 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1155 0.3179 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5650 2.5372 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 2.1701 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 1.8618 3.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylchromen-2-one
4.2 InChl
InChI=1S/C20H16O4/c1-11-7-8-14-15(10-18(21)24-19(14)12(11)2)17-9-13-5-4-6-16(22-3)20(13)23-17/h4-10H,1-3H3
4.3 InChlKey
ITJUHOHQPOSVHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(=CC(=O)O2)C3=CC4=C(O3)C(=CC=C4)OC)C
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
