3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
2.7367 0.5548 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 -2.3571 -0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2278 1.6686 1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 -2.0420 0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8795 2.7882 -1.9081 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0096 1.6787 -1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1578 1.9116 -1.3767 N 0 3 0 0 0 0 0 0 0 0 0 0
0.4794 -0.1283 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9378 0.1764 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6809 1.1562 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 -0.5560 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 0.8042 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8004 -1.6051 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 1.4133 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7461 -0.2988 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 0.6859 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 1.3919 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0813 -3.7740 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0892 0.9898 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9867 -4.4584 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 -0.1002 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8713 -1.3106 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 2.1723 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 -0.8607 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 0.8868 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5612 2.4380 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 1.2717 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 -4.0398 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 -4.0893 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9161 1.6109 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3193 -0.0599 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0158 1.0873 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 -5.5457 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9847 -4.1868 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 -4.1391 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 7 1 0 0 0 0
6 7 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
M CHG 2 5 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2-(2-nitrophenyl)propanedioate
4.2 InChl
InChI=1S/C13H15NO6/c1-3-19-12(15)11(13(16)20-4-2)9-7-5-6-8-10(9)14(17)18/h5-8,11H,3-4H2,1-2H3
4.3 InChlKey
ZOUAMWVPTIVCRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C1=CC=CC=C1[N+](=O)[O-])C(=O)OCC
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
