3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
0.4303 1.7790 -1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.1032 0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1450 -0.1591 -0.9311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3870 0.8415 -0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9635 -1.6021 -0.4986 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3176 0.1509 1.3615 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 2.1012 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 -0.3527 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3903 -0.5189 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 -0.5689 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0764 0.8228 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2838 -1.5466 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 -0.3391 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 2.8487 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 -0.3747 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4558 -0.3048 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8782 -2.7390 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 4.1758 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9182 -1.5682 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 -2.7509 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6360 -0.0472 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7558 0.2552 1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 2.7355 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 1.9586 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2045 -1.5562 -1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 0.1646 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 0.6008 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 -1.1191 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 3.0347 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 2.2292 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 0.5187 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 0.5146 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7187 -1.2539 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3165 -3.6701 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3333 4.8402 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 4.6781 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7653 4.0222 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9392 -1.5712 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6384 -3.6801 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7783 0.2279 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0011 1.2288 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1147 -0.5349 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2237 0.1558 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 21 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-oxo-4-propylquinoxalin-2-yl)propyl N-methylcarbamate
4.2 InChl
InChI=1S/C16H21N3O3/c1-3-10-19-14-9-5-4-7-12(14)18-13(15(19)20)8-6-11-22-16(21)17-2/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H,17,21)
4.3 InChlKey
HNQSZPBGDAJIJO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C2=CC=CC=C2N=C(C1=O)CCCOC(=O)NC
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
