3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-2.1670 -1.6357 -0.0662 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 -2.8707 -1.1916 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 -2.9362 0.9819 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2179 1.6368 0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 0.6774 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 1.3101 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4266 -1.3700 -0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0858 1.5174 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2880 0.8139 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5987 1.3629 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7903 0.6975 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 0.3312 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1363 -0.9899 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 0.9508 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 -0.4064 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8762 -2.0832 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 1.9222 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 -0.7418 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3434 1.5758 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 0.2381 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6256 1.2373 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 2.5636 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 1.7951 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9691 0.0462 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9960 2.0718 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 0.3539 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0777 -0.3132 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 0.9188 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7230 2.9756 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 -1.7876 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1049 2.3490 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7540 -0.0452 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(trifluoromethyl)quinoxalin-2-yl]morpholine
4.2 InChl
InChI=1S/C13H12F3N3O/c14-13(15,16)11-12(19-5-7-20-8-6-19)18-10-4-2-1-3-9(10)17-11/h1-4H,5-8H2
4.3 InChlKey
CVLXLLSRTYGQGM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC3=CC=CC=C3N=C2C(F)(F)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
