3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 25 0 0 0 0 0 0 0999 V2000
2.8218 -0.2633 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 -0.9111 0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 1.7592 -0.1644 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 0.0640 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 -0.5528 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 0.7994 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 1.3802 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 -1.5205 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7891 0.6731 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 -1.5450 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 1.1339 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1160 -1.1750 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 0.1579 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7964 2.1959 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4238 1.1504 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0311 1.4464 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7253 0.1680 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 -1.5623 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8265 -1.7691 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0143 -2.3439 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 -2.5701 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7877 2.1759 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 -1.9452 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 0.4404 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 11 2 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethylquinoxalin-2-amine
4.2 InChl
InChI=1S/C10H11N3/c1-13(2)10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3
4.3 InChlKey
ZOWBRYALCDNHPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=NC2=CC=CC=C2N=C1
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