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
-2.6394 2.2093 0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -2.3888 -0.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 0.8779 -1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3859 -1.6294 1.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1112 0.2087 -0.6593 O 0 5 0 0 0 0 0 0 0 0 0 0
4.1901 2.1592 -0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 0.9091 -0.3351 N 0 3 0 0 0 0 0 0 0 0 0 0
0.5605 0.3932 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4615 -0.9955 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 1.2277 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 1.0244 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8869 0.2671 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 -1.7529 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 -1.1217 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 -1.6807 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6285 1.3950 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 2.4585 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 -3.1081 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 3.3705 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7802 -3.8234 -1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2797 2.2338 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1154 0.8173 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8310 2.1083 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 -2.8362 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6343 -1.7438 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1425 1.5099 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 2.9368 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2645 -2.4052 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 -3.8370 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1365 2.9132 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2553 4.3167 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5202 3.5821 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8696 -3.1071 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 -4.5155 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7151 -4.3844 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 16 2 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
6 7 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 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
ethyl 2-(2-ethoxy-2-oxoethyl)-4-nitrobenzoate
4.2 InChl
InChI=1S/C13H15NO6/c1-3-19-12(15)8-9-7-10(14(17)18)5-6-11(9)13(16)20-4-2/h5-7H,3-4,8H2,1-2H3
4.3 InChlKey
UWOJJWGLKBTAPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC1=C(C=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
