3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
0.2353 -2.9237 -0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 -0.2461 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0589 1.2344 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 0.4226 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 -0.0539 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6371 0.9221 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 -0.8896 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 -1.1410 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2773 1.4397 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 0.7250 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0938 0.5102 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4438 1.5162 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 1.5282 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 -1.7115 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5737 2.4841 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0565 0.7310 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 1.7010 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 -0.0204 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3152 -0.0952 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 -0.1070 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7484 1.3863 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-bromo-2-ethoxy-5-methylpyridine
4.2 InChl
InChI=1S/C8H10BrNO/c1-3-11-8-7(9)4-6(2)5-10-8/h4-5H,3H2,1-2H3
4.3 InChlKey
QZWWAXJNZMPWRD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=C(C=N1)C)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