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
6.3108 -1.7907 -0.1178 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 0.8909 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 0.7267 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 0.1153 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 0.2573 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -0.0767 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7098 2.2780 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7002 2.1136 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5432 2.8892 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 0.9385 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 -1.0341 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3926 -0.5624 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 -0.3650 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 0.3280 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 -1.6447 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5507 -1.3365 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 -1.1391 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 -0.9635 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1219 -1.6249 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 -0.9650 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 2.9201 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 2.6062 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 3.9685 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1070 1.9328 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -1.5912 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9601 -0.3470 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9323 0.0057 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2839 0.8694 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 -2.6490 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0078 -1.7148 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 -1.3637 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0236 -2.2277 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 7 2 0 0 0 0
3 4 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 20 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 9 2 0 0 0 0
8 22 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 1 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 18 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-bromo-4-(3-phenylphenyl)benzene
4.2 InChl
InChI=1S/C18H13Br/c19-18-11-9-15(10-12-18)17-8-4-7-16(13-17)14-5-2-1-3-6-14/h1-13H
4.3 InChlKey
XWHCOAVJEOENNM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=C(C=C3)Br
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
