3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-3.9372 2.8840 0.2606 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 -2.8599 0.2561 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 0.0018 -0.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 -0.0506 1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0535 0.0195 0.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9775 0.0292 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1568 0.0105 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6455 -0.0022 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 -0.0174 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 -0.0070 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 -0.0017 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3211 -0.0245 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 -1.2105 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7579 1.2054 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 1.2143 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1008 -1.2016 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7556 0.0108 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0220 0.9219 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0334 -0.8281 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0974 -0.8754 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1155 0.8892 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 -0.9083 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5542 0.8776 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5067 -0.9026 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5171 0.8661 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5908 0.8869 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3156 -0.0135 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5714 -0.8877 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 -2.1528 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2283 2.1406 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3528 -0.9011 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 12 2 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
butyl 2-(3,5-dibromo-4-hydroxyphenyl)acetate
4.2 InChl
InChI=1S/C12H14Br2O3/c1-2-3-4-17-11(15)7-8-5-9(13)12(16)10(14)6-8/h5-6,16H,2-4,7H2,1H3
4.3 InChlKey
AWZUMAYFUIJDOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=O)CC1=CC(=C(C(=C1)Br)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
