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
-3.0729 1.9901 -0.4516 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 3.2514 -0.5484 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3752 -1.1492 -0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2174 -0.1699 -1.5385 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0686 -0.3939 1.0969 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9370 1.7913 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3493 1.2278 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 1.0766 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3927 -0.3296 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 0.7917 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 1.1160 1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 0.2437 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 3.1228 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8648 0.1302 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 0.5690 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 -0.7635 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 -2.4750 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8278 -2.1344 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8056 -3.0133 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 -3.3888 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 -0.6913 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 -0.8017 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 0.8783 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1482 1.4474 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 4.0083 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 1.8306 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 0.4870 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4227 -0.0821 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7796 -2.5173 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 -4.0848 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 -4.0440 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3876 -2.8214 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1960 -4.0023 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 -1.0163 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8013 -1.2197 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
1 26 1 0 0 0 0
2 13 2 0 0 0 0
3 9 1 0 0 0 0
3 17 2 0 0 0 0
4 12 2 0 0 0 0
4 21 1 0 0 0 0
5 14 2 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 13 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]quinoxaline
4.2 InChl
InChI=1S/C17H13N5/c1-11-3-2-4-15(21-11)17-13(10-20-22-17)12-5-6-14-16(9-12)19-8-7-18-14/h2-10H,1H3,(H,20,22)
4.3 InChlKey
VXJLYXCHOKEODY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)C2=C(C=NN2)C3=CC4=NC=CN=C4C=C3
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
