3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
6.6353 -2.3962 0.2766 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6358 -2.3954 -0.2763 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 -0.9093 -0.3723 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3388 -0.9092 0.3722 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3384 1.4608 -0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 1.4611 0.3722 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 0.3149 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6597 0.3151 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6779 2.6174 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6775 2.6176 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6840 -1.2867 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 -1.2864 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 3.8344 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 3.8348 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 5.0469 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 5.0471 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 -2.2980 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 -2.2973 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -0.6515 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 -0.6515 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 -2.6726 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5643 -2.6718 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8116 -1.0260 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -1.0258 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3547 -2.0365 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 -2.0359 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 -1.6049 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 -1.6047 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3794 3.8488 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3784 3.8495 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1965 5.9842 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1949 5.9846 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 -2.8015 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 -2.8006 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 0.1300 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 0.1296 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9869 -3.4591 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9877 -3.4580 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 -0.5329 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4270 -0.5329 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 28 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 15 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 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 25 2 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N,3-N-bis(4-fluorophenyl)quinoxaline-2,3-diamine
4.2 InChl
InChI=1S/C20H14F2N4/c21-13-5-9-15(10-6-13)23-19-20(24-16-11-7-14(22)8-12-16)26-18-4-2-1-3-17(18)25-19/h1-12H,(H,23,25)(H,24,26)
4.3 InChlKey
DKPCKOKYSVPFEB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)N=C(C(=N2)NC3=CC=C(C=C3)F)NC4=CC=C(C=C4)F
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
