3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-2.4661 -2.1171 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 -0.2324 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 -1.0293 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 -1.1291 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1105 -0.1201 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 -0.3642 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4243 -0.8892 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7014 -0.1208 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5614 -0.0309 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5634 -0.0066 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7634 0.6769 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7654 0.7012 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6450 1.2553 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8909 -0.8149 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3654 1.0428 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 1.9745 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 -0.0955 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 1.2993 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 0.4296 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4577 0.4186 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 -1.6795 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0950 -1.6893 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 -1.8035 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 -1.7860 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0785 0.5130 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 0.5081 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 -0.3095 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1028 -0.2663 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2304 0.9435 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2339 0.9868 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 1.8224 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9336 -1.8996 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3010 1.5942 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8211 3.0606 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0365 -0.6209 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9910 1.8593 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-diphenylpentan-1-one
4.2 InChl
InChI=1S/C17H18O/c18-17(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-6,9-10,12-13H,7-8,11,14H2
4.3 InChlKey
DBLFABLNCUNXAR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCCC(=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
