3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 1 0 0 0 0 0999 V2000
1.6702 1.4431 1.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 -1.8510 -0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 -1.6508 1.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 2.1234 -0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0113 1.2850 0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4743 0.3960 -0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 -3.7402 0.6337 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 1.0980 -0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5338 -0.3563 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 1.5879 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1749 1.0002 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 2.6427 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -1.3781 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2311 -0.1085 -0.7444 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6166 1.5584 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 -2.7844 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7443 -1.2655 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7384 1.7388 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3482 -0.6383 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 -0.4122 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 0.7873 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 2.0436 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 1.8092 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 0.5899 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 3.4751 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 3.0429 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6370 -1.1096 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 -1.3687 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4608 -0.5060 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5855 2.1716 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0012 -3.0855 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 -2.8029 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 2.2773 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7709 0.9854 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1888 -0.3303 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8263 1.1688 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9676 -3.7530 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9732 -4.6785 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 -2.5960 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 1 0 0 0 0
2 39 1 0 0 0 0
3 17 2 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-5-(2,5-diaminopentanoylamino)pentanoic acid
4.2 InChl
InChI=1S/C10H22N4O3/c11-5-1-3-7(12)9(15)14-6-2-4-8(13)10(16)17/h7-8H,1-6,11-13H2,(H,14,15)(H,16,17)
4.3 InChlKey
MCMLHDBHZRLOED-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CC(C(=O)NCCCC(C(=O)O)N)N)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
