3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-6.6168 -2.9890 -0.0085 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.7394 2.6626 0.0189 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 -3.2889 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3192 1.5307 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6509 2.1838 0.0025 O 0 5 0 0 0 0 0 0 0 0 0 0
5.5801 2.9127 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8857 0.6893 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5077 -0.6360 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 -0.2227 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4137 1.9749 -0.0008 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.2468 0.4190 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9830 -0.1245 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 -0.3282 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6954 -0.9016 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 1.4680 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0636 -1.1734 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5344 1.1962 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4528 -0.4164 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1086 -0.9380 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4977 0.3152 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0170 -1.9965 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9422 0.6353 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3880 -1.7391 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8505 -0.4232 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 -1.1880 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 1.6635 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 -0.9610 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9433 -0.9512 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9977 -1.7348 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8108 2.4964 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8171 -0.4935 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0402 0.3424 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7067 -1.3375 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8593 1.1997 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1068 -2.5542 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9253 -0.2605 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3314 -2.2445 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 -1.6338 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3560 -3.8818 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 22 1 0 0 0 0
3 40 1 0 0 0 0
4 20 2 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 39 1 0 0 0 0
9 26 2 0 0 0 0
10 23 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 20 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
19 26 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
M CHG 2 5 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
2-(3,5-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
4.2 InChl
InChI=1S/C16H14Br2N4O4/c1-9-13(17)5-11(6-14(9)18)19-8-16(24)21-20-7-10-4-12(22(25)26)2-3-15(10)23/h2-7,19,23H,8H2,1H3,(H,21,24)/b20-7+
4.3 InChlKey
KFEPVFJQVOMODD-IFRROFPPSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1Br)NCC(=O)NN=CC2=C(C=CC(=C2)[N+](=O)[O-])O)Br
4.5 lsomeric SMILES
CC1=C(C=C(C=C1Br)NCC(=O)N/N=C/C2=C(C=CC(=C2)[N+](=O)[O-])O)Br
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
