3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
1.3950 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 -0.0010 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 -0.0005 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 -0.0013 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6978 -0.0014 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 -0.0002 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 -0.0004 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5397 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 1.2080 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 1.2083 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5399 -1.2081 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9346 -1.2074 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9335 1.2088 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9339 1.2086 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9349 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 0.0006 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6316 0.0013 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 -0.0016 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2261 -0.0017 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 0.0004 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 0.0001 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 -2.1586 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0101 2.1584 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 2.1589 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 -2.1591 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4780 -2.1477 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 2.1496 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 2.1491 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4787 -2.1473 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7176 0.0009 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7176 0.0019 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
3 9 2 0 0 0 0
3 11 1 0 0 0 0
4 10 2 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 2 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4-diphenylbenzene
4.2 InChl
InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H
4.3 InChlKey
XJKSTNDFUHDPQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=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
