3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
0.7105 1.3167 1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5936 2.1017 -0.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 0.0663 -1.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 0.9533 -0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1204 0.4219 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 -0.0942 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 0.4416 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 0.9802 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 -0.0075 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 -0.6401 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 -0.5125 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 -0.4910 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2120 0.0464 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 -1.6018 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7961 -1.4740 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 2.6816 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 -2.0187 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 -0.9206 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5300 -0.3829 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 -0.8664 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 1.1986 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3214 -0.3181 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4472 -0.1069 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8619 -0.5515 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 0.4357 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0944 -2.0229 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 -1.7979 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 3.6493 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 2.8662 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 2.0773 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0535 -2.7664 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1838 -1.2988 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 -0.3367 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2663 -1.2001 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
3 5 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 21 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 19 2 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-2,4-diphenylfuran-3-one
4.2 InChl
InChI=1S/C17H14O3/c1-19-17(14-10-6-3-7-11-14)16(18)15(12-20-17)13-8-4-2-5-9-13/h2-12H,1H3
4.3 InChlKey
BLWINLJDTOJSRU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1(C(=O)C(=CO1)C2=CC=CC=C2)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
