3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 45 0 1 0 0 0 0 0999 V2000
2.4540 -1.2312 -0.3502 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.8348 -0.6972 -0.2749 N 0 0 2 0 0 0 0 0 0 0 0 0
2.9063 3.0787 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 3.4525 -0.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 -1.6118 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -1.9700 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4109 -1.5817 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 -1.9896 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6149 -0.6634 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 0.2309 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 0.7975 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0715 1.6914 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8508 -2.4033 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9211 -0.8513 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 1.7016 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 2.0469 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 -2.3453 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 -0.6315 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8609 -2.9701 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0255 -1.2891 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 -0.8415 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -2.5409 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 -2.3345 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4415 -2.7504 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4896 -0.6802 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 -1.2568 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 0.1053 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2617 0.0481 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5832 0.8835 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 1.1557 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7536 1.9217 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 2.3287 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2701 -3.1977 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0108 -2.8181 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 -2.1264 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 -1.5106 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8250 -1.2742 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1821 0.1040 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 1.6646 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 1.3751 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3016 1.4398 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9569 1.8586 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 3.6609 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 3.1283 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 3.6631 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 3.6275 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 43 1 0 0 0 0
3 44 1 0 0 0 0
4 16 1 0 0 0 0
4 45 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N'-bis(3-aminopropyl)-N,N'-dimethylbutane-1,4-diamine
4.2 InChl
InChI=1S/C12H30N4/c1-15(11-5-7-13)9-3-4-10-16(2)12-6-8-14/h3-14H2,1-2H3
4.3 InChlKey
VCYSCRLAZCOBBO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCCCN(C)CCCN)CCCN
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
