3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
0.4706 0.8100 -1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 2.4975 0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9730 0.5179 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 0.0456 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 0.8441 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3830 0.3193 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 1.2811 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -1.3090 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 0.9715 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 -1.7467 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6561 0.5336 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 -1.0338 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 0.7499 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8974 -0.8255 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 -1.9564 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 -0.1729 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4731 -1.5260 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0431 1.4140 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 -0.2520 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 -2.0343 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 2.0323 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0480 -2.8048 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4638 1.2510 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1322 -1.4053 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9011 1.7992 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8928 -1.1663 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9778 -3.0100 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7379 0.1619 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2869 -2.2443 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 14 2 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-diphenylpropane-1,2-dione
4.2 InChl
InChI=1S/C15H12O2/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10H,11H2
4.3 InChlKey
NUDGQVHENFOCFX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=O)C(=O)C2=CC=CC=C2
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
