3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
1.2667 1.0674 0.5692 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 1.0660 -0.5689 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 -1.3030 0.5705 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 -1.3043 -0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6241 -0.1574 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6249 -0.1580 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 -2.4599 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 -2.4605 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6214 1.4448 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6228 1.4427 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -3.6768 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 -3.6779 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6353 -4.8894 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 -4.8900 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 0.8078 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5495 0.8070 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0377 2.4566 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 2.4526 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8914 1.1825 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8926 1.1810 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3807 2.8314 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 2.8269 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3076 2.1943 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 2.1909 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8407 0.5303 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8418 0.5300 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6387 -0.0178 -1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6392 -0.0172 1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 1.7635 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6358 1.7617 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -3.6908 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2502 -3.6928 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 0.0265 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2313 0.0272 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 -5.8266 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1287 -5.8276 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 2.9606 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 2.9556 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7047 3.6191 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7070 3.6131 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3509 2.4978 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3528 2.4938 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3463 -0.5039 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3464 -0.5025 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
1 29 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
9 17 2 0 0 0 0
10 16 1 0 0 0 0
10 18 2 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
20 24 1 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 3 0 0 0 0
26 28 3 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N,3-N-bis(3-ethynylphenyl)quinoxaline-2,3-diamine
4.2 InChl
InChI=1S/C24H16N4/c1-3-17-9-7-11-19(15-17)25-23-24(26-20-12-8-10-18(4-2)16-20)28-22-14-6-5-13-21(22)27-23/h1-2,5-16H,(H,25,27)(H,26,28)
4.3 InChlKey
SCUPZFSEJFWQIS-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CC1=CC(=CC=C1)NC2=NC3=CC=CC=C3N=C2NC4=CC=CC(=C4)C#C
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
