3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
0.9544 2.8448 0.0204 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 -1.3566 0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 0.5942 0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 0.7299 0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5668 1.2784 -0.1516 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 -1.4739 -0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8538 -0.4057 -0.6939 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1204 0.1043 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8473 0.2637 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 0.4427 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2239 0.9492 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 -0.9510 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 -1.2696 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4784 0.0544 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -1.7867 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3862 -0.1328 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7946 0.7355 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9816 -0.6210 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3957 1.0224 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8568 -0.6674 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4724 -2.0092 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 1.6073 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 -0.6861 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 0.9887 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7369 -2.8665 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3225 1.7311 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2786 -0.4910 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3999 0.2929 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6207 1.4307 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9651 -1.0683 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 10 2 0 0 0 0
5 17 1 0 0 0 0
6 12 2 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 21 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea
4.2 InChl
InChI=1S/C11H12BrN5O/c12-9-7(17-11(18)16-4-3-13)1-2-8-10(9)15-6-5-14-8/h1-2,5-6H,3-4,13H2,(H2,16,17,18)
4.3 InChlKey
DGWNPILVHZDPMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=NC=CN=C2C(=C1NC(=O)NCCN)Br
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
