3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.4081 -1.7644 0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2407 -0.3009 -0.8908 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 1.0650 -1.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 -1.0779 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 0.5839 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6325 -0.3777 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1764 -1.4500 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6374 0.2177 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 -2.0233 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 -1.6769 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3907 1.8831 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8747 -0.0114 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3355 -1.2089 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6266 2.2295 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 1.2841 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 0.1790 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7712 -0.2955 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9462 0.1691 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7406 1.0812 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3192 1.4942 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3207 -0.9233 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 -2.5162 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 0.9506 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 -3.0354 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6828 -2.4321 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 2.6385 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 -0.7342 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0106 3.2380 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3293 1.5545 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0517 0.0859 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2097 -0.9995 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2437 -0.1779 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6604 1.4569 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9031 2.2046 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
2 30 1 0 0 0 0
3 16 1 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-naphthalen-2-yl-N-pyridin-2-ylacetamide
4.2 InChl
InChI=1S/C17H14N2O/c20-17(19-16-7-3-4-10-18-16)12-13-8-9-14-5-1-2-6-15(14)11-13/h1-11H,12H2,(H,18,19,20)
4.3 InChlKey
KXZCFXKLOSDNKK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)CC(=O)NC3=CC=CC=N3
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
