3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
1.6634 1.8215 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 0.0311 1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -1.9794 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 0.2699 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 0.3555 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6456 0.1619 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0866 -0.5648 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 1.5880 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 -0.8343 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5220 0.7553 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7780 -0.1230 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 0.0740 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 -0.1418 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 -1.6131 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 1.0384 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 2.8775 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8144 -0.0045 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0417 -0.2873 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 -1.3283 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 -0.3142 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1571 -0.4633 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0250 -0.4758 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0395 -0.8432 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 0.1427 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -2.6499 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 2.0692 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1985 3.4691 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 2.7449 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 3.4621 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1598 -0.2795 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 -2.1843 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6678 -0.3229 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1399 -0.5916 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9081 -0.6140 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9543 -1.4211 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9130 -1.4666 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0576 -0.4414 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 9 2 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 16 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
12 24 1 0 0 0 0
13 20 2 0 0 0 0
14 19 2 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1-benzofuran-2-yl)-7-methoxy-2-methylchromen-4-one
4.2 InChl
InChI=1S/C19H14O4/c1-11-18(17-9-12-5-3-4-6-15(12)23-17)19(20)14-8-7-13(21-2)10-16(14)22-11/h3-10H,1-2H3
4.3 InChlKey
DYDALIYIOBJQCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC)C3=CC4=CC=CC=C4O3
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
