3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
0.0615 -4.4398 0.4402 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 2.3200 0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 2.4980 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0961 -0.6104 0.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8096 -2.3707 1.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -2.0197 2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 -1.3107 -0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 1.4252 1.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0702 4.6798 -0.6691 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1195 5.1654 -1.3265 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 -1.3696 0.6606 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9059 -0.4708 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6246 -0.6324 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 0.8627 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 0.7074 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 -1.9662 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 1.8371 1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 1.5316 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 -1.1413 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -1.4620 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0236 -3.3440 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 -1.1055 -1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 -3.8611 -2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1693 -1.6227 -3.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2790 -3.0004 -3.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4591 3.2488 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0635 3.3075 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 -1.1636 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 3.7386 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9486 4.3028 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 -3.2581 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2955 -0.4760 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -2.1206 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 2.4291 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 2.6745 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 1.3633 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 2.0381 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 0.9251 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 -0.0279 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 -4.9324 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 -0.9527 -3.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4212 -3.4029 -4.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 2.7548 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 4.0914 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 3.8356 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9453 2.6702 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3711 -2.2379 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8203 -1.0066 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 2.8876 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 4.2111 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 3.7690 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0458 4.9110 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7947 -3.9348 2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 -2.6923 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9831 -3.8512 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3415 0.6004 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8864 -0.5996 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3106 -0.8820 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 5.4876 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 5.0344 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9556 4.6025 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0466 5.7894 -2.1291 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 31 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 34 1 0 0 0 0
9 29 1 0 0 0 0
9 59 1 0 0 0 0
9 60 1 0 0 0 0
10 30 1 0 0 0 0
10 61 1 0 0 0 0
10 62 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 33 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 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 29 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 32 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 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
4. 国际命名与标识
4.1 IUPAC Name
5-O-ethyl 3-O-methyl 2,6-bis(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C22H30ClN3O6/c1-3-32-22(28)20-17(13-31-11-9-25)26-16(12-30-10-8-24)19(21(27)29-2)18(20)14-6-4-5-7-15(14)23/h4-7,18,26H,3,8-13,24-25H2,1-2H3
4.3 InChlKey
BHRYCUURXPBYOM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)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
