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
1.3040 -0.5059 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 0.8746 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -1.4465 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 1.4378 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 -1.0116 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 1.7457 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6920 -0.1387 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4800 1.2398 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 -1.8958 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8873 1.7095 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -1.8949 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8878 1.7086 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -2.7995 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1723 2.2521 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -2.7985 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 2.2512 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9233 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8151 2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7896 -2.0833 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0360 2.8239 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7043 -0.5324 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 1.9193 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 -1.5538 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 1.5047 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0725 -1.5522 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4016 1.5031 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8051 -3.1515 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 2.4635 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 -3.1498 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6737 2.4619 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 -3.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8157 2.9451 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
2 4 1 0 0 0 0
2 6 2 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 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 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
1,2-diphenylbenzene
4.2 InChl
InChI=1S/C18H14/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)16-11-5-2-6-12-16/h1-14H
4.3 InChlKey
OIAQMFOKAXHPNH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=CC=C2C3=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
