3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-2.8394 -0.2528 -0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 1.6873 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2321 -2.0671 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 1.3021 -1.5804 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 1.3892 0.9978 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 1.7804 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9489 1.1095 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1196 3.3388 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2685 1.3475 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 1.5159 -1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5203 -0.5632 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8922 0.6498 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 0.8399 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 -1.9205 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3733 0.9820 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 0.8831 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 -2.9635 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 1.1674 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 1.0683 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 1.2114 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 -3.3265 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 -4.2444 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 -4.4380 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 -3.4975 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8640 1.4790 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3726 1.5219 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0934 3.8327 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 3.6403 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 3.7201 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8560 1.5426 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2145 1.8942 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 0.2765 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9529 2.0606 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3818 1.8266 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2171 0.4482 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5987 -0.9051 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9712 0.9486 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 0.7750 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8428 -2.8167 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 1.1002 2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8800 -5.0901 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 -5.4324 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 -3.9296 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1406 -4.1532 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 -2.5349 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4912 1.5846 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4282 1.6637 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
1 36 1 0 0 0 0
2 7 2 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
3 21 2 0 0 0 0
4 18 2 0 0 0 0
4 25 1 0 0 0 0
5 20 2 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[2-tert-butyl-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl]quinoxaline
4.2 InChl
InChI=1S/C21H21N5/c1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15/h5-12H,1-4H3,(H,25,26)
4.3 InChlKey
DKPQHFZUICCZHF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)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
