3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-5.0966 -1.6809 -0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 2.0522 0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 1.5008 1.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2563 1.7340 -0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3560 -0.1350 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7368 0.0978 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 0.6926 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8084 -1.2884 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0375 0.4433 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 -1.5242 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2092 -0.2756 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7083 -2.1369 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0673 0.5649 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3922 0.5974 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 -0.5518 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 0.0373 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 -1.3198 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8057 0.8980 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 2.7614 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2312 -1.8439 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0914 0.3738 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3042 -0.9970 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6035 -2.1724 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 -0.8349 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 -0.9737 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8057 -3.2136 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4127 1.5890 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9080 -0.7032 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 -1.9979 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 1.9662 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 2.6555 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 2.4078 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 3.8207 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 -2.9109 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9269 1.0329 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3055 -1.4050 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 9 2 0 0 0 0
4 14 2 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 13 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione
4.2 InChl
InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3
4.3 InChlKey
XTLSKKJNOIMMBK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC2=C1C=CO2)C(=O)CC(=O)C3=CC=CC=C3
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
