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
-1.1862 1.9054 1.6820 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8886 4.4816 -0.1060 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 -1.4674 1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0881 0.5156 2.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 -1.6553 -1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 1.1801 0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 -2.5412 -0.9667 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2513 -0.3321 0.1987 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4788 -1.5481 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 -0.5091 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1038 0.9002 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -2.5734 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3678 -1.5676 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9439 -1.5658 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4145 -3.7912 -1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8517 -1.8084 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 0.5009 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7624 1.9821 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 0.9427 -1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0714 3.1065 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 2.0672 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7217 3.1490 -2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6469 -1.4707 1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 1.4547 3.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8280 -1.3557 2.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 -0.2862 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0680 -3.3194 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 -4.7004 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4903 -3.8732 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 -3.7799 -2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0858 -2.8231 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4338 -1.1252 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -1.7053 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 0.1176 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 2.1004 -3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 4.0168 -2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0956 -2.4044 1.0198 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1291 -0.6216 0.8796 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2939 1.3690 4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5861 2.4741 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 1.2258 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8885 -1.3551 3.1424 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3686 -0.4349 3.2495 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3344 -2.1879 3.3881 H 1 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 5 37 2 38 2 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
3-O-methyl 5-O-(1,1,2,2,2-pentadeuterioethyl) (4R)-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/t15-/m1/s1/i1D3,5D2
4.3 InChlKey
RZTAMFZIAATZDJ-PXPDZFMISA-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])C([2H])([2H])OC(=O)C1=C(NC(=C([C@H]1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)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
