3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 0 0 0 0 0 0999 V2000
-0.6319 -0.3844 -0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5892 0.3086 0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5584 -0.3239 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8180 -0.4840 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5847 0.4191 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 0.3444 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 0.4644 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1075 -0.3547 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 -0.5050 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3656 0.5156 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 -1.1265 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 -1.1439 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 1.0740 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 1.0545 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 0.9958 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 1.0036 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8024 1.1026 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8160 1.1228 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6483 -0.9841 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 -1.0073 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 -1.0126 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3813 -1.1500 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 -1.1620 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3832 1.1527 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3713 1.1688 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5755 0.9290 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5958 0.9179 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5763 -0.9160 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3875 0.2664 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 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 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(3-aminopropyl)butane-1,4-diamine
4.2 InChl
InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
4.3 InChlKey
ATHGHQPFGPMSJY-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCNCCCN)CN
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 澳洲屎豆 |
Yellow-flowering Pea |
Crotalaria retusa |
| 番茄 |
Tomato |
Lycopersicon esculentum |
| 黑大豆 |
Black Soyabean |
Glycine max |
| 辣椒 |
Hot pepper |
fructus Capsici |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
| 人参 |
Ginseng |
Radix Ginseng |
| 烟草 |
Common Tobacco |
Nicotiana tabacum |
| 燕麦 |
Oat |
Avena sativa |
7. 相关靶点
8. 相关疾病