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
-1.2078 0.7132 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2082 0.7137 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 0.0160 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 -0.0094 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4616 -0.0091 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 2.1081 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2076 2.1087 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 2.8058 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 -0.3550 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 -0.3598 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0648 -0.3591 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 -0.3553 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2758 -1.0512 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2735 -1.0560 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2733 -1.0555 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2760 -1.0518 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8789 -1.4017 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8789 -1.4018 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -1.0730 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 2.6672 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 2.6684 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 3.8919 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 -0.0895 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6062 -0.0982 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6062 -0.0969 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 -0.0902 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 -1.3204 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 -1.3289 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 -1.3282 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 -1.3215 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8201 -1.9437 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8200 -1.9440 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 2 0 0 0 0
3 19 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
6 20 1 0 0 0 0
7 8 1 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 2 0 0 0 0
10 24 1 0 0 0 0
11 15 1 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 17 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 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
1,3-diphenylbenzene
4.2 InChl
InChI=1S/C18H14/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16/h1-14H
4.3 InChlKey
YJTKZCDBKVTVBY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)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
