3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
6.5140 -1.6291 0.8767 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 1.2054 -0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 2.0231 1.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0802 2.3360 -0.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 -2.0121 0.6097 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 0.2961 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 0.3932 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 1.0905 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1759 0.7881 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -0.9714 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5638 0.5614 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2938 0.0126 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 -1.7468 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4398 -1.2549 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 -0.6807 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 1.1602 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 -1.3352 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6188 0.5057 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9145 -0.7420 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 0.1921 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3129 -0.5441 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 -1.3764 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0478 0.4014 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5778 -2.7320 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2007 -1.1625 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 2.1316 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2485 -2.3044 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2974 0.9816 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 2.4161 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 -1.5176 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 8 2 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-bromophenoxy)-1-(2,4-dihydroxyphenyl)ethanone
4.2 InChl
InChI=1S/C14H11BrO4/c15-9-1-4-11(5-2-9)19-8-14(18)12-6-3-10(16)7-13(12)17/h1-7,16-17H,8H2
4.3 InChlKey
UWOMCPWZHHHACR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1OCC(=O)C2=C(C=C(C=C2)O)O)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
