3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
6.0463 1.3463 0.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0159 -1.3384 -0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7428 -0.4137 0.4819 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 0.4566 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4060 -0.8387 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4226 0.8291 0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6565 0.0092 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 0.0091 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 -0.3822 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 0.4120 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 -0.8358 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 0.8918 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 0.2581 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2493 -0.2864 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5250 -0.0233 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4994 -0.0936 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -0.6696 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 1.0174 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 0.6722 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8651 -1.0037 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2303 0.6313 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9845 -1.0420 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 1.0482 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 -0.6106 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7852 0.1941 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 -0.1313 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -1.8575 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2110 -0.1804 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0019 1.9342 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2175 0.2830 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6820 -1.6921 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7091 1.6428 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2956 -0.4970 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0555 0.9136 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1641 -0.6856 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9490 0.8799 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2238 -0.8747 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2518 -0.1535 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[2-(2-acetamidoethylamino)ethylamino]ethyl]acetamide
4.2 InChl
InChI=1S/C10H22N4O2/c1-9(15)13-7-5-11-3-4-12-6-8-14-10(2)16/h11-12H,3-8H2,1-2H3,(H,13,15)(H,14,16)
4.3 InChlKey
WJZSOPBEHMQITR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NCCNCCNCCNC(=O)C
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
