3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 0 0 0 0 0 0999 V2000
-4.2548 0.0171 -0.6052 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 -2.3538 -0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9638 2.3321 -0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0333 -2.7155 -1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0161 2.7333 -1.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 -3.2624 0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 3.2613 0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5860 -0.0040 -1.0912 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8731 -4.4277 0.6691 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9130 4.3921 0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1721 0.0047 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3376 -1.2776 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3276 1.2787 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9746 -1.2317 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 1.2258 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 0.0032 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 -2.4240 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 2.4156 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0242 -2.5389 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 2.5444 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3378 0.0087 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2295 -0.0037 2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0189 0.0071 2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9106 -0.0051 3.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 0.0002 3.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8251 -3.4622 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8516 3.4378 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 -3.9092 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 3.9323 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9504 -3.3051 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9690 3.2898 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 -3.9675 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8637 4.0040 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 0.0103 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5701 -0.0066 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 -2.4145 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3392 -3.3696 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 3.3631 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 2.4125 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 -0.0080 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1055 0.0113 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 -0.0104 4.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 -0.0009 4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 -4.3911 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2301 -3.4922 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2636 3.4547 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3011 4.3705 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 -4.7828 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 -3.8992 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 3.9215 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1115 4.8010 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 -3.2386 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4847 -2.3649 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 3.2514 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4909 2.3389 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4886 -4.8717 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4434 -3.9553 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5388 -3.0934 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5259 3.1352 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4603 4.9128 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 3.9922 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6457 -4.2779 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2850 -4.4690 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4342 5.2741 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6239 4.3016 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 26 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 20 1 0 0 0 0
5 29 1 0 0 0 0
6 19 2 0 0 0 0
7 20 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 30 1 0 0 0 0
9 62 1 0 0 0 0
9 63 1 0 0 0 0
10 31 1 0 0 0 0
10 64 1 0 0 0 0
10 65 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 30 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 31 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 32 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 33 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2,6-bis(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C23H32ClN3O6/c1-3-32-22(28)20-17(13-30-11-9-25)27-18(14-31-12-10-26)21(23(29)33-4-2)19(20)15-7-5-6-8-16(15)24/h5-8,19,27H,3-4,9-14,25-26H2,1-2H3
4.3 InChlKey
CMJMFGWMGFKEFU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OCC)COCCN)COCCN
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
