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
3.1874 1.5506 0.2827 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4207 -1.7564 2.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 4.0355 -0.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2781 1.6887 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -1.2390 -0.7471 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3156 -3.0223 1.4130 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 0.3558 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7819 0.6989 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 0.0106 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8342 -0.3113 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 1.3427 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3752 2.0312 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4994 -1.0856 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7618 -0.3174 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5469 -0.5244 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0210 2.3531 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5932 -1.9890 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 -2.2881 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 -3.1916 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 -2.4476 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2133 -4.2408 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 2.9697 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 -3.4932 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1959 -4.3892 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3206 3.0164 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 4.1139 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 3.7466 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6813 2.3824 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8065 1.2824 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 -1.3522 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1014 2.8295 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5640 0.3066 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8445 -0.4692 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2983 -1.2949 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6276 -0.6769 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1933 -0.0501 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0763 -1.5109 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7945 3.4064 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 0.9139 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 -3.6686 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 -1.7579 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 -4.9410 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 -3.6088 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9132 -5.2017 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8058 5.1346 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3447 4.4472 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 1.8343 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 28 1 0 0 0 0
2 17 2 0 0 0 0
3 22 2 0 0 0 0
4 11 1 0 0 0 0
4 22 1 0 0 0 0
4 39 1 0 0 0 0
5 13 2 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
12 16 2 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C22H19N3O2S/c1-13(2)14-9-10-16(24-21(26)19-8-5-11-28-19)15(12-14)20-22(27)25-18-7-4-3-6-17(18)23-20/h3-13H,1-2H3,(H,24,26)(H,25,27)
4.3 InChlKey
HWOYIOLMBQSTQS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O
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
