3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
2.1687 1.0011 0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8927 -0.4609 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 1.6700 2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 -1.5614 -0.6724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 -2.3826 2.0680 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4847 -0.6755 2.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 0.2307 -1.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7901 2.5961 -0.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0112 -1.5999 1.5706 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.9381 0.1916 0.3762 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0695 1.4524 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3652 0.4179 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2908 -0.9239 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 2.5734 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7175 1.5735 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 -1.7659 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 -1.0988 -1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2356 1.3963 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 3.8476 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 -0.6625 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0727 1.8770 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2235 -2.7932 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 -2.1261 -2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8749 -2.9733 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 0.8972 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8631 -1.4378 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4582 0.4504 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8983 0.2866 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1867 -0.0294 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0887 3.4496 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3338 -0.4470 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 4.6768 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 4.0897 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2736 3.7890 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 2.7416 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7741 1.0433 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 2.1093 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9554 -3.4732 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 -2.2615 -3.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3314 -3.7715 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8273 1.8778 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5273 0.1592 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7015 -1.4414 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4015 -2.4283 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2371 -1.1675 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4913 -0.0351 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2877 1.2418 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9725 -0.4714 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 27 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 16 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 29 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
17 23 1 0 0 0 0
17 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
3-O-methyl 5-O-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3
4.3 InChlKey
NCUCGYYHUFIYNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC(=O)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
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
