3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-1.1976 1.8983 1.6820 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9155 4.4706 -0.1053 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2382 -1.4810 1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 0.5260 2.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 -1.6720 -1.1867 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4101 1.1992 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 -2.5308 -0.9680 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2532 -0.3301 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4695 -1.5504 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -0.4980 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 0.9001 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2189 -2.5714 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 -1.5528 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -1.5774 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3906 -3.7935 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8626 -1.7835 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 0.5150 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 1.9779 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2402 0.9450 -1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 3.1006 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0755 2.0678 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7407 3.1456 -2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -1.4932 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7285 1.4674 3.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8185 -1.3793 2.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 -0.2864 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -3.3060 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 -3.8819 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 -4.6996 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 -3.7821 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1036 -2.7971 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 -1.0973 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 -1.6768 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7584 0.1232 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1964 2.1030 -3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9789 4.0122 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1252 -0.6473 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0801 -2.4298 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 1.2439 3.1974 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5702 2.4864 2.7582 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2818 1.3783 4.1180 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3193 -2.2082 3.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 -0.4555 3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8788 -1.3855 3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 14 2 0 0 0 0
6 17 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
M ISO 3 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
3-O-ethyl 5-O-(trideuteriomethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/i4D3
4.3 InChlKey
RZTAMFZIAATZDJ-GKOSEXJESA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OCC)C)C
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
