3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-2.7115 -2.3922 1.2015 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 1.1974 -0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1355 -1.2981 0.9769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6945 1.0835 0.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 -1.2292 2.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5916 1.5071 -1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 2.3991 -0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0067 1.1360 -0.8688 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 0.0596 0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4417 0.2413 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 1.3302 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 1.3721 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8621 2.4133 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 -1.0744 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 1.6351 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0341 -0.8445 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 1.3230 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 3.6876 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 -2.2187 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4611 -0.9630 -1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 -3.2513 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 -1.9957 -2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2839 -3.1398 -2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 1.4240 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 -2.3651 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1243 1.0452 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5872 0.9091 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0268 -2.7622 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6631 0.7705 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5634 -0.1246 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 3.2252 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 2.7073 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 1.1240 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9146 3.7952 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 3.7418 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0391 4.5509 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1279 -0.0857 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 -4.1494 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -1.9093 -3.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 -3.9438 -3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0495 0.8975 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9384 2.4982 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 -3.2222 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1589 -2.0312 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 0.2505 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5023 2.0085 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2742 1.4127 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 -0.1594 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5744 -3.5845 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 -1.9126 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7138 -3.0705 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2790 -0.1817 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3377 1.5470 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7560 0.7341 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3052 0.6395 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5404 0.7389 -1.6409 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 25 1 0 0 0 0
4 17 1 0 0 0 0
4 26 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 31 1 0 0 0 0
8 27 1 0 0 0 0
8 55 1 0 0 0 0
8 56 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 30 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 17 1 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 27 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 29 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C21H27ClN2O5/c1-4-28-20(25)17-13(3)24-16(12-27-11-10-23)19(21(26)29-5-2)18(17)14-8-6-7-9-15(14)22/h6-9,18,24H,4-5,10-12,23H2,1-3H3
4.3 InChlKey
BGGLOZPVAWMSEB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OCC)COCCN)C
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
