3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
-1.9270 -0.2617 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7337 -1.4711 -0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8423 1.5477 -1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2805 -0.3109 -0.1418 O 0 5 0 0 0 0 0 0 0 0 0 0
4.5728 1.1641 1.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3537 0.2693 0.4717 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.0922 0.6357 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5865 0.3571 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7242 1.9646 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 0.7081 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 -0.4958 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0451 -1.2544 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 -0.8512 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 0.1707 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 -1.4974 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 0.5466 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0087 -0.0996 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -1.1217 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8188 0.2892 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8892 -0.5904 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2094 1.1507 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8587 1.9060 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6779 2.2343 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3467 2.7849 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 0.9565 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0339 -0.2531 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4491 1.4709 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1963 -1.3432 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2688 -2.2261 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 0.6776 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 -2.2938 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9679 -1.6343 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 1.7100 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 6 1 0 0 0 0
5 6 2 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 32 1 0 0 0 0
M CHG 2 4 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
(3-hydroxy-4-nitrophenyl)methyl 2,2-dimethylpropanoate
4.2 InChl
InChI=1S/C12H15NO5/c1-12(2,3)11(15)18-7-8-4-5-9(13(16)17)10(14)6-8/h4-6,14H,7H2,1-3H3
4.3 InChlKey
ZZICZUSDFRAIAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)OCC1=CC(=C(C=C1)[N+](=O)[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
