3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 25 0 1 0 0 0 0 0999 V2000
-2.3026 -1.9535 -0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4436 -0.5315 1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8917 1.6021 -0.3339 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 -0.2357 0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 -1.4168 -0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 0.7627 0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 0.4930 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 0.8748 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2988 0.3560 -0.8131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3448 1.0326 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 -0.7208 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 -0.2629 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3371 -0.4536 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4987 1.2541 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5945 1.8211 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 0.1089 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 0.1202 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 1.8204 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 1.3401 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9081 1.5420 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 2.3685 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 -2.6478 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 -2.2611 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9305 -1.4588 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1395 0.6251 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 1.6857 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 11 2 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 12 2 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-5-(diaminomethylideneamino)pentanoic acid
4.2 InChl
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
4.3 InChlKey
ODKSFYDXXFIFQN-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CC(C(=O)O)N)CN=C(N)N
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
