3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.7954 1.1665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 -1.0699 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 0.2502 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9597 2.5355 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0272 -1.5578 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 -0.0934 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 1.2799 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 2.4311 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5319 -1.1995 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 0.1198 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7925 -0.2479 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 3.2573 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 -1.5362 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0917 -2.4803 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 -0.8817 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7336 2.8197 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4792 -2.6476 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1245 -0.4135 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8037 -1.7323 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 0.5654 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1949 4.3380 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 1.1789 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4508 -3.3586 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 -1.4871 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 -1.5129 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2452 2.4727 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 3.9127 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 2.4722 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 -3.6548 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3095 0.1994 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3401 0.2102 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1970 -1.6018 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 -1.0135 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0779 -2.7329 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8579 -2.1261 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9893 -1.2292 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 2 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 7 2 0 0 0 0
4 12 1 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine
4.2 InChl
InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
4.3 InChlKey
PSPFQEBFYXJZEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN
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
