3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-3.2209 -2.1932 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 0.0689 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8201 2.1494 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9829 -0.3262 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3632 1.1512 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 0.0041 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 -1.3692 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 -0.2166 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -1.2517 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 2.4285 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 -2.6289 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1375 3.5581 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8171 -2.7322 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2269 3.3652 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5398 -1.5590 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4713 -0.9923 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8972 -0.5008 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 -2.1821 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0111 2.6019 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8405 -3.5398 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 0.9911 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 4.5533 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3087 -3.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9087 4.2092 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 -1.5731 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0772 0.1168 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 0.0880 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5827 -1.3527 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 6 1 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
10 19 1 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,10-phenanthrolin-5-yl)acetamide
4.2 InChl
InChI=1S/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)
4.3 InChlKey
AAJXINSCZMZERD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=C2C=CC=NC2=C3C(=C1)C=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
