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
-3.2737 -0.4562 0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4343 2.1986 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 -0.6288 -1.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 1.5134 2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4730 0.4840 -0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 -4.6330 -0.5290 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0382 -3.9578 1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3758 3.1929 -0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 -3.7681 0.1079 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.6955 0.7006 0.2796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0276 0.9638 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1572 1.9649 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 -0.3509 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 2.1630 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2020 3.1296 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0087 -0.1334 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -1.5605 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 1.8571 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 -0.1175 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5476 2.5081 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 4.4140 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1073 -2.5368 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -1.0937 -2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2190 -1.5163 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 -2.3034 -1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6741 2.1431 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 -2.8473 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 -1.2867 2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2689 0.7560 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 -0.7987 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9259 0.3557 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6072 4.0766 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0548 -1.7228 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 0.8158 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 3.4373 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3260 1.7448 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 2.6546 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 4.5679 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2945 4.4459 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0949 5.2650 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5367 -0.9113 -3.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9524 -1.5173 0.2326 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0843 -3.0403 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3315 2.8853 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5519 2.4221 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7253 -2.8681 1.8504 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1728 -3.6825 1.2126 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9522 -3.0067 0.1143 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3137 -1.2521 3.1995 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7324 -2.0741 2.5075 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5076 -0.3210 2.3073 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5865 0.0038 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2247 0.7048 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 -0.9598 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0359 -0.8524 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3978 -1.5808 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 29 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
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
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
M CHG 2 6 -1 9 1
M ISO 7 42 2 46 2 47 2 48 2 49 2 50 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
5-O-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl) 3-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3/i1D3,2D3,12D
4.3 InChlKey
UIAGMCDKSXEBJQ-QLWPOVNFSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])OC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC)C)C
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
