3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
3.3956 1.8338 0.8376 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7004 -0.4468 -0.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 1.9210 2.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 -1.7742 1.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 2.5511 0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9017 -2.6606 -0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 -1.8155 0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2576 -0.1806 -1.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9730 -0.0418 0.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4623 0.3725 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 -1.5452 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -0.5073 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0289 -2.3476 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4561 0.7307 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 -0.1944 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 1.7475 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -3.8220 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 -2.0692 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5443 1.5997 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 0.5621 -1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9642 2.2998 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 1.2624 -3.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 2.1313 -2.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 -0.1659 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8357 -0.4384 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 3.2195 2.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5053 -2.2218 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5593 0.1564 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 -2.4440 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 -0.8407 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 0.8392 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 -4.0127 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0582 -4.2510 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 -4.3700 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 -0.1066 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 2.9806 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 1.1314 -4.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 2.6766 -3.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1994 0.8842 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4626 -0.8036 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6827 -1.4789 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4348 0.1858 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 3.9820 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9740 3.4247 3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 3.2324 3.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9250 -1.9281 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 -1.7473 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5489 -3.3117 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4023 0.7960 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7369 -0.3194 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 16 2 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 25 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C19H23ClN2O5/c1-11-15(18(23)25-2)16(12-6-4-5-7-13(12)20)17(19(24)26-3)14(22-11)10-27-9-8-21/h4-7,16,22H,8-10,21H2,1-3H3
4.3 InChlKey
UDSAEMGNQXMCDF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)COCCN)C(=O)OC)C2=CC=CC=C2Cl)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
