3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
1.2100 -0.4180 2.2820 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 -0.4122 1.6645 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2426 2.3780 0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4797 2.3644 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3008 -0.7264 0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5350 -0.6474 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 0.5309 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 -0.6386 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 0.4382 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1782 -1.8652 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5502 -1.8508 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 -0.5380 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3730 -0.7351 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4912 1.6669 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 1.8299 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2743 -3.1391 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1757 -0.5338 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -0.7310 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 -0.6304 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 3.6577 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6285 -2.8021 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 -0.8137 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 2.3370 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5440 1.4110 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4245 2.1969 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8942 -3.6510 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3469 -2.9695 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1469 -3.7910 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 -0.8059 -2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 -0.6287 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6494 3.9630 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2847 4.3976 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 3.5896 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 15 2 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3-carboxylate
4.2 InChl
InChI=1S/C15H13Cl2NO2/c1-8-7-11(10-5-4-6-12(16)14(10)17)13(9(2)18-8)15(19)20-3/h4-7H,1-3H3
4.3 InChlKey
HKJISOWPZVBGRK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=N1)C)C(=O)OC)C2=C(C(=CC=C2)Cl)Cl
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
