3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-3.6152 -3.1038 0.0013 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4210 -3.0353 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1998 2.8866 0.0010 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.2002 0.9325 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 -0.9030 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 -0.1629 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -2.4648 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.1589 1.6325 0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0
3.3869 -0.2456 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5483 -1.0184 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7254 1.7658 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4756 1.1464 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7981 -0.3988 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4019 -0.2883 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8867 0.9932 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5815 -1.0425 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 -2.5111 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0694 -0.8670 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 1.1090 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 -0.4077 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 3.2542 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 1.7436 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5837 1.7686 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7131 -0.9853 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8666 1.4633 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 -2.8778 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4832 -2.9585 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 -2.8756 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 -1.9693 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5935 1.7352 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7389 -0.9948 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0215 3.6976 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7706 3.5929 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7448 3.6361 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7415 2.8305 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 -1.9119 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 7 2 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 18 2 0 0 0 0
7 16 1 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 23 2 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
M CHG 4 1 -1 3 -1 7 1 8 1
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2,4-dinitroaniline
4.2 InChl
InChI=1S/C15H14N4O4/c1-10-3-4-11(2)12(7-10)9-16-17-14-6-5-13(18(20)21)8-15(14)19(22)23/h3-9,17H,1-2H3/b16-9+
4.3 InChlKey
GYDQEABEWIRZLY-CXUHLZMHSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)C=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
4.5 lsomeric SMILES
CC1=CC(=C(C=C1)C)/C=N/NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
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
