3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
-5.9716 -1.3053 -0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 3.1568 -0.5038 O 0 5 0 0 0 0 0 0 0 0 0 0
0.1840 2.9734 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3722 -2.6610 0.1359 O 0 5 0 0 0 0 0 0 0 0 0 0
5.2001 -0.6834 -0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 0.8062 0.4395 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 2.4706 -0.2173 N 0 3 0 0 0 0 0 0 0 0 0 0
4.2320 -1.4276 -0.0480 N 0 3 0 0 0 0 0 0 0 0 0 0
0.3895 0.2655 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 1.0720 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 0.2711 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 -1.1049 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 0.5119 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 -0.8567 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8467 -1.6651 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2773 0.7287 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 -0.7164 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5482 0.1990 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6442 -1.2461 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7315 -0.7885 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9244 1.7341 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2497 -1.7572 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 1.1384 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9511 -2.7340 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1473 1.4970 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 -1.0753 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3869 0.5638 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7820 -2.0116 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6028 -0.8744 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 29 1 0 0 0 0
2 7 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
M CHG 4 2 -1 4 -1 7 1 8 1
4. 国际命名与标识
4.1 IUPAC Name
4-(2,4-dinitroanilino)phenol
4.2 InChl
InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H
4.3 InChlKey
BCPQALWAROJVLE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[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
