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
0.9192 0.1142 1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0961 -3.2266 0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2609 -2.5139 -1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 0.0774 -0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 2.8942 0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4525 1.9944 -0.1347 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7210 -0.9019 -0.4428 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -0.9299 0.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3506 1.5939 -0.2814 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8473 -0.7832 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 1.5622 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4677 0.5755 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5615 0.2563 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5819 0.5216 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 0.7046 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0591 0.3367 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 -2.2755 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4276 -0.8538 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2360 1.4102 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 -0.9111 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4781 -1.5869 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3437 2.3922 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 1.7423 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8384 1.3863 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 0.6911 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1229 -0.5871 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4051 0.0652 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 0.4271 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8338 0.6094 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5160 -0.0937 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5090 1.1700 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 0.5138 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2065 2.9162 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2512 3.6242 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 2.7457 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 2.0860 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7071 -0.8526 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 -1.6820 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7398 -4.1017 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 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 8 1 0 0 0 0
4 14 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 15 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 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
15 29 1 0 0 0 0
15 30 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
(2S)-5-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanoic acid
4.2 InChl
InChI=1S/C10H22N4O3/c11-5-1-3-7(13)9(15)14-8(10(16)17)4-2-6-12/h7-8H,1-6,11-13H2,(H,14,15)(H,16,17)/t7-,8-/m0/s1
4.3 InChlKey
OECHUGCITYQGCY-YUMQZZPRSA-N
4.4 Canonical SMILES
C(CC(C(=O)NC(CCCN)C(=O)O)N)CN
4.5 lsomeric SMILES
C(C[C@@H](C(=O)N[C@@H](CCCN)C(=O)O)N)CN
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
