3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-3.9146 1.8265 -0.9814 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.7466 -0.3790 -0.1168 N 0 0 2 0 0 0 0 0 0 0 0 0
2.6857 3.1549 0.6350 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 -0.9481 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 1.0689 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 -1.0053 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 -0.7086 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 1.7127 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 -2.5028 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5214 0.2743 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 -1.4710 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 0.4950 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3513 -1.2502 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1912 -0.2674 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7330 -2.0353 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7080 -0.5651 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 1.5250 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 1.3188 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 -0.8185 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8257 -0.6068 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6165 1.3281 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 1.5179 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 -2.7454 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 -3.0574 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 -2.8893 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1977 0.8657 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4516 -2.2398 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 3.5675 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1863 3.3505 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 -1.8437 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1657 -0.1082 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 8 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-[(3-bromophenyl)methyl]-N'-ethylethane-1,2-diamine
4.2 InChl
InChI=1S/C11H17BrN2/c1-2-14(7-6-13)9-10-4-3-5-11(12)8-10/h3-5,8H,2,6-7,9,13H2,1H3
4.3 InChlKey
XSMDMHAMGOGFLG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCN)CC1=CC(=CC=C1)Br
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
