3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-1.4731 0.2352 2.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 0.4033 -2.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9340 2.2742 1.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 2.3575 -1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 -2.9256 1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5633 -2.9479 -1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 0.4035 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.3045 2.1480 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 0.9077 0.0242 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.4073 0.3408 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 -0.2703 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 -1.6425 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0694 0.5849 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 0.0478 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4251 -2.1795 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6442 1.0873 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 1.1728 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5343 -1.3344 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0024 -2.5479 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 0.8136 3.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6773 1.0715 -3.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -0.4196 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9077 1.6588 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -3.2550 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.7882 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4930 0.0322 4.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 1.1926 3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9273 1.6132 3.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9608 1.8924 -3.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 1.4405 -3.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 0.3490 -4.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 -3.5342 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 19 2 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
15 18 2 0 0 0 0
15 24 1 0 0 0 0
18 25 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
M CHG 2 7 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrobenzoic acid
4.2 InChl
InChI=1S/C12H11NO8/c1-20-11(16)9(12(17)21-2)8-5-6(13(18)19)3-4-7(8)10(14)15/h3-5,9H,1-2H3,(H,14,15)
4.3 InChlKey
LPWHGVILSZJCQD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C(C1=C(C=CC(=C1)[N+](=O)[O-])C(=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
