3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
4.4305 1.2988 0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2662 -0.6643 0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 0.2203 -0.3714 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9491 -0.6917 -0.2328 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9689 0.2523 0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 -0.0800 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1645 -0.3778 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 -0.3583 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 -0.9833 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5454 -0.0777 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7057 0.5650 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7013 0.4266 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9643 0.4702 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9008 -0.4946 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 1.0064 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2998 -1.4643 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1152 0.0269 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 -0.7486 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 0.7274 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2841 -0.3079 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3117 -0.1298 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 -2.0734 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 -0.5980 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 0.3067 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 -1.1637 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7413 0.2012 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5813 1.6531 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 -1.3488 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1117 -0.7569 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7383 0.6452 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4619 1.4336 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6366 -0.3307 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7314 0.3492 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]acetamide
4.2 InChl
InChI=1S/C8H20N4O/c1-8(13)12-7-6-11-5-4-10-3-2-9/h10-11H,2-7,9H2,1H3,(H,12,13)
4.3 InChlKey
GMXQUOKWLVCFEG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NCCNCCNCCN
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
