3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
2.0520 -0.0088 -2.1713 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8284 -0.0129 -0.5532 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6224 3.0684 -1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 -3.0618 -1.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1956 2.9901 0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1691 -2.9958 0.7766 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 0.0081 0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 0.0001 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 1.2818 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -1.2745 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 -0.0028 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4994 1.2357 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5085 -1.2218 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 2.4285 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3747 -2.4118 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4546 2.5429 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -2.5409 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 -0.0057 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 -0.0018 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 -0.0077 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 -0.0041 2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -0.0070 1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 4.3067 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 -4.3051 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 -0.0008 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0977 0.0107 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 2.3792 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2396 2.4471 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8333 3.3792 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7185 -2.3662 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 -3.3649 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 -2.4218 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 0.0006 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1076 -0.0036 3.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 -0.0089 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 5.0736 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 4.6252 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 4.1711 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3377 -5.0708 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -4.1787 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1672 -4.6192 -2.6494 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 16 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 16 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 26 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 25 1 0 0 0 0
9 12 2 0 0 0 0
9 16 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 14 1 0 0 0 0
13 15 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 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
4. 国际命名与标识
4.1 IUPAC Name
dimethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C17H17Cl2NO4/c1-8-12(16(21)23-3)14(10-6-5-7-11(18)15(10)19)13(9(2)20-8)17(22)24-4/h5-7,14,20H,1-4H3
4.3 InChlKey
VEACAIASCBTOFS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C(=CC=C2)Cl)Cl)C(=O)OC
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
