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
0.4807 2.6327 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 2.9897 1.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1361 -2.6208 0.8033 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.4198 -1.1869 1.8741 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1764 0.8687 0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5110 -3.2901 -1.3390 O 0 5 0 0 0 0 0 0 0 0 0 0
0.9661 -2.2672 -2.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3440 -0.2366 -1.2870 O 0 5 0 0 0 0 0 0 0 0 0 0
5.6566 -0.8436 0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 1.0016 -1.6244 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 -1.4827 1.0231 N 0 3 0 0 0 0 0 0 0 0 0 0
1.5095 -2.5382 -1.4183 N 0 3 0 0 0 0 0 0 0 0 0 0
4.7869 -0.1641 -0.1400 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.8616 0.3163 0.8078 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5268 1.5715 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0499 -0.4226 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6637 -0.5867 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1746 1.8480 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6567 -0.1013 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5234 2.4836 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 -1.1383 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 -0.8739 2.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 3.0297 -2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8207 -0.8054 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9745 -1.9771 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0361 -1.7129 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -2.2642 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 3.4987 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5935 2.6748 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 1.5971 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 0.6582 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6357 1.2375 -2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 -0.9074 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4738 -0.4512 3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3009 2.7190 -2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3736 3.8415 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 3.4578 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6687 -0.1190 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 -1.6754 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5434 -1.1546 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4937 -1.9356 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -2.9118 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 4.3165 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9644 3.9553 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1615 2.1961 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 3.3303 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 2.0773 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 0.9170 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 28 1 0 0 0 0
2 20 2 0 0 0 0
3 11 1 0 0 0 0
4 11 2 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 12 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
9 13 2 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
12 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
21 25 1 0 0 0 0
21 33 1 0 0 0 0
22 26 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 30 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
M CHG 6 3 -1 6 -1 8 -1 11 1 12 1 13 1
4. 国际命名与标识
4.1 IUPAC Name
3-nitrooxypropyl (4S)-2,6-dimethyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
4.2 InChl
InChI=1S/C17H18N4O9/c1-10-14(17(22)29-7-4-8-30-21(27)28)15(16(20(25)26)11(2)18-10)12-5-3-6-13(9-12)19(23)24/h3,5-6,9,15,18H,4,7-8H2,1-2H3/t15-/m0/s1
4.3 InChlKey
WUWDFXPDAJGZPL-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=C([C@@H](C(=C(N1)C)[N+](=O)[O-])C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCCO[N+](=O)[O-]
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
