3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-1.4085 -2.4694 0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 2.2269 -1.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 -2.7412 -2.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 2.5962 0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 3.0592 0.6380 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.4323 2.6550 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8693 -1.6504 0.5139 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 2.5427 -0.1013 N 0 3 0 0 0 0 0 0 0 0 0 0
5.4055 0.5487 0.9249 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 -0.1391 -0.5604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6799 -1.6663 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 0.4633 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3477 0.4919 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 -2.3403 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 -0.3042 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 -2.3571 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3743 1.2159 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2901 0.3470 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 -3.8241 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 1.8883 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3571 1.8028 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6343 -3.1256 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 0.9340 2.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 1.6618 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3483 0.1652 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5177 -3.2077 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3112 -2.3671 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 3.5934 -1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 0.0414 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6336 -2.1864 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 1.3112 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 -0.2151 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 -4.2755 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8473 -4.3346 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 -4.0251 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 -4.1504 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2331 0.8237 3.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 2.1045 2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4553 -3.7304 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9968 -3.7353 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7501 -2.2062 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3652 -2.6562 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 -2.5718 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2670 -1.2846 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 4.2580 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 3.7390 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 3.8214 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 16 2 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 21 1 0 0 0 0
9 25 3 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 16 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 25 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 23 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
21 24 2 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3
4.3 InChlKey
FAIIFDPAEUKBEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C
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
