3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-1.6028 2.0940 -1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 0.4601 0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -1.2317 -1.2060 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8849 0.1419 0.9019 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1809 -1.8085 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4998 -0.7336 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6766 -1.8957 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 0.6074 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 -0.5298 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4329 1.2055 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 0.9284 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 -0.0249 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 1.6152 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0142 -0.3066 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 0.3889 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8643 1.3406 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 -1.4642 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5598 -0.7871 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6994 -1.5741 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5564 -2.7794 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 -1.0482 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5848 -0.6288 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 -2.6066 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 -2.2815 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0432 1.3442 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3381 0.9964 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5243 -0.1758 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0254 -0.6498 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 -0.5619 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 2.3629 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3135 1.8858 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5128 -2.2136 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5831 -0.9663 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 14 2 0 0 0 0
3 17 1 0 0 0 0
4 15 2 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
piperidin-1-yl(quinoxalin-6-yl)methanone
4.2 InChl
InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
4.3 InChlKey
ANDGGVOPIJEHOF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)C2=CC3=NC=CN=C3C=C2
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
