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
-3.5630 0.1795 -0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1289 -1.7738 -0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 1.5284 0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -3.1542 -1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 0.0276 -1.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 3.5753 1.7247 O 0 5 0 0 0 0 0 0 0 0 0 0
2.0707 1.9228 2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 -2.1692 2.1044 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1946 2.5545 1.8179 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.8760 -0.6970 -0.2963 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0196 -0.4556 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0285 -1.9223 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 0.5225 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 -1.1674 1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2020 -2.5777 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0237 0.5488 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6837 0.9682 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 -2.3727 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1186 1.2095 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 -0.9740 2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 -3.7572 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 2.1007 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 2.3421 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 1.0642 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 2.7877 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 -2.1137 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 2.1387 -2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5790 0.2620 -2.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4412 -1.3722 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3425 0.7745 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 -0.9109 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 -2.6804 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 0.4260 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 0.8751 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 -1.9340 3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9750 -0.3026 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 -0.5676 3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0978 -3.5252 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 -4.0476 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 -4.6261 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 2.8764 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 1.5424 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2396 3.6728 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 -1.8134 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3572 -3.1946 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 1.6903 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 2.8250 -2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1887 2.7215 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0399 -0.5060 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3681 0.9039 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0941 -0.2629 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7115 -1.6345 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2638 -1.6405 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6110 0.5526 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1858 0.5589 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1009 1.8381 -0.9683 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
4. 国际命名与标识
4.1 IUPAC Name
3-O-(2-methoxyethyl) 5-O-propan-2-yl 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
4.3 InChlKey
UIAGMCDKSXEBJQ-UHFFFAOYSA-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
-
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
