3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
2.1554 -0.6378 2.1008 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8433 0.0468 0.4781 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 -2.5832 0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 -2.4293 -1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 1.0593 -0.1520 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4175 0.2904 0.7650 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3177 -0.6178 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0867 1.6048 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 0.5798 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 -0.2025 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3052 1.9283 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 0.1978 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8103 1.2519 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4815 -0.9998 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8192 -1.9776 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9771 3.2230 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 0.4879 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 1.5420 -1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 1.1600 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 -3.9239 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 -0.2213 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 2.2816 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 1.3445 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 1.5618 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 -1.0191 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 -2.0404 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 -0.5425 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 3.7989 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3623 3.8449 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 3.0359 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 2.0651 -2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1228 1.3948 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8159 -4.5625 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 -3.9387 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 -4.3001 1.7669 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 10 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 10 2 0 0 0 0
7 15 1 0 0 0 0
8 11 2 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 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 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
4.2 InChl
InChI=1S/C15H15Cl2NO2/c1-8-7-11(10-5-4-6-12(16)14(10)17)13(9(2)18-8)15(19)20-3/h4-7,11,18H,1-3H3
4.3 InChlKey
XYZHDDQUXWJPQN-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
