3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-0.4118 -2.1133 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 1.4699 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 -0.6912 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 -2.6455 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5058 0.1387 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8199 -0.3712 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 -0.9645 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 1.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7318 -1.7553 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -1.1601 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1219 0.2562 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2077 2.1492 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 2.1495 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4358 -1.2557 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -1.2544 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 -2.0664 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 3.4639 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 3.4642 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8178 -1.4443 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 -1.4432 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 4.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5094 -1.5381 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0316 1.6514 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 1.6519 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 -1.1842 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9138 -1.1819 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1082 -0.3568 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8560 -2.6515 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8556 3.9757 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 3.9762 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 -1.5180 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3578 -1.5160 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2693 5.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -1.6848 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 11 2 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 9 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 18 2 0 0 0 0
13 24 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
15 20 2 0 0 0 0
15 26 1 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 22 2 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 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-diphenyl-3H-furo[2,3-d]pyrimidin-4-one
4.2 InChl
InChI=1S/C18H12N2O2/c21-17-15-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)22-18(15)20-11-19-17/h1-11H,(H,19,20,21)
4.3 InChlKey
PEFVPWSISZURQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(OC3=C2C(=O)NC=N3)C4=CC=CC=C4
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
