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
4.3462 -1.4756 -2.2393 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 -0.5072 -0.5701 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 -1.8746 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 -0.3997 -0.8063 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 0.5191 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0044 1.8609 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8139 -0.3792 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6003 0.0338 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 0.0643 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 2.3044 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 1.4060 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1064 2.8526 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1971 0.0302 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2319 -0.8718 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 -0.4488 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 -0.8581 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 -0.9032 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4446 -1.3532 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 -1.4269 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5306 3.3466 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3886 1.7830 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 2.9548 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 2.5514 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 3.8475 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 0.3870 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 -0.4676 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1702 -1.2779 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 -0.9336 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8576 -1.3840 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1854 -2.3594 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 8 2 0 0 0 0
4 16 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-(6-bromopyridin-2-yl)-4-methylbenzoate
4.2 InChl
InChI=1S/C14H12BrNO2/c1-9-6-7-10(14(17)18-2)8-11(9)12-4-3-5-13(15)16-12/h3-8H,1-2H3
4.3 InChlKey
DTVGYJVWVQGTLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)OC)C2=NC(=CC=C2)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
