3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-6.3276 -3.6223 -0.4256 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 1.9954 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1782 1.8216 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 1.0901 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1392 0.4121 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 0.9221 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 0.5791 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 -0.0228 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 3.2371 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9358 2.8974 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7641 -0.8766 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 2.3318 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 1.4878 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0720 3.4053 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 2.7304 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 0.2085 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9300 -1.3269 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -2.0455 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1115 -0.9501 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 -0.8644 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 -2.3996 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 -3.2880 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7139 -2.1925 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1372 -2.1685 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9687 -3.3615 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 -0.0246 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -0.2391 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 4.0926 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 3.8743 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9938 2.5019 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 1.3975 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 4.3684 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8819 3.5644 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0963 1.2034 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9135 -1.5538 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 -2.0397 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7235 -0.0671 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6179 -0.6683 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 -3.4094 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0436 -4.1988 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7613 -2.2503 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4378 -4.3289 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 9 2 0 0 0 0
3 7 1 0 0 0 0
3 10 2 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-bromo-4-[3-(3-phenylphenyl)phenyl]benzene
4.2 InChl
InChI=1S/C24H17Br/c25-24-14-12-19(13-15-24)21-9-5-11-23(17-21)22-10-4-8-20(16-22)18-6-2-1-3-7-18/h1-17H
4.3 InChlKey
INYWZAZTLVZDSS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC(=C3)C4=CC=C(C=C4)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
