3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
-0.0455 -0.3269 -0.2129 N 0 3 0 0 0 0 0 0 0 0 0 0
3.1621 -0.0849 -3.9652 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5117 -4.2862 1.4206 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1958 3.2179 0.5529 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2542 1.0425 2.8089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9682 0.5656 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 -0.7146 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3411 0.4500 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8433 -1.5673 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1907 0.9397 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9207 0.5412 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 -0.1869 -2.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2748 -2.3346 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1187 1.8699 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 0.1853 1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 0.5281 -3.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1128 -3.5547 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3508 2.3038 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0227 1.4120 2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 1.4974 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 0.0901 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7584 -1.4544 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8427 -1.1914 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5208 1.4990 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4901 0.4005 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 -2.2001 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6687 -1.2943 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9297 1.4606 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 0.0698 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 1.1943 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 1.1506 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 -1.2414 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 -0.1497 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 -1.7309 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4148 -2.7044 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4386 1.3657 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 2.7621 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -0.3918 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8198 -0.4676 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 1.5848 -3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1517 0.4803 -4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 -4.2218 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 -3.2442 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0376 2.8011 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9380 1.4234 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 1.9936 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 2.0591 2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 -1.0619 -4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 0.3704 -4.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0775 -3.6851 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1091 -5.0681 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0321 3.4337 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 2.7603 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7392 1.8862 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0307 0.5215 3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 16 1 0 0 0 0
2 48 1 0 0 0 0
2 49 1 0 0 0 0
3 17 1 0 0 0 0
3 50 1 0 0 0 0
3 51 1 0 0 0 0
4 18 1 0 0 0 0
4 52 1 0 0 0 0
4 53 1 0 0 0 0
5 19 1 0 0 0 0
5 54 1 0 0 0 0
5 55 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
M CHG 1 1 1
4. 国际命名与标识
4.1 IUPAC Name
bis(4-aminobutyl)-bis(3-aminopropyl)azanium
4.2 InChl
InChI=1S/C14H36N5/c15-7-1-3-11-19(13-5-9-17,14-6-10-18)12-4-2-8-16/h1-18H2/q+1
4.3 InChlKey
OXJVIHJPAXKAJM-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CC[N+](CCCCN)(CCCN)CCCN)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
7. 相关靶点
8. 相关疾病
