3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
-2.5185 2.6620 1.7626 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 2.6672 -1.7655 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 -4.9210 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3409 0.6134 0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.6198 -0.2926 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4270 -1.7502 0.3152 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 -1.7429 -0.3140 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 -4.1419 0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 -4.1360 -0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6836 -0.6242 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 -0.6303 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6697 1.0218 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 1.0272 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 -2.8819 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7040 -2.8783 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 2.0520 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 2.0591 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4214 0.3941 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 0.4040 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5459 2.4545 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5404 2.4630 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7353 0.7967 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 0.8080 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2976 1.8268 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2916 1.8373 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7920 1.3000 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 1.2987 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 -0.4015 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9977 -0.3912 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9834 3.2567 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9779 3.2646 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3198 0.3103 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3133 0.3232 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3203 2.1407 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3139 2.1524 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 10 2 0 0 0 0
6 14 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 15 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 29 1 0 0 0 0
20 24 1 0 0 0 0
20 30 1 0 0 0 0
21 25 1 0 0 0 0
21 31 1 0 0 0 0
22 24 2 0 0 0 0
22 32 1 0 0 0 0
23 25 2 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-N,6-N-bis(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
4.2 InChl
InChI=1S/C16H10F2N6O/c17-9-5-1-3-7-11(9)19-13-14(20-12-8-4-2-6-10(12)18)22-16-15(21-13)23-25-24-16/h1-8H,(H,19,21,23)(H,20,22,24)
4.3 InChlKey
OEGJBRZAJRPPHL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)NC2=NC3=NON=C3N=C2NC4=CC=CC=C4F)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
