3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 1 0 0 0 0 0999 V2000
2.5722 2.2202 -0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7810 1.7531 0.9997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 0.8499 1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3964 -1.4379 -0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7689 0.3663 -0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8489 0.7684 -0.7838 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6170 -0.5807 1.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 -1.0081 0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8595 0.3576 0.5247 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3672 -1.2566 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -2.1665 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 -2.5497 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 1.4972 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5508 0.6136 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 0.5288 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6864 -0.2443 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 0.2888 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3204 -0.9538 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4406 0.5666 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0707 -0.4365 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 -1.2818 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1846 -3.0790 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 -1.9229 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9670 -2.3863 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9877 0.2296 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5208 -3.4292 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 -2.6091 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8340 -2.5971 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 1.3033 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 -0.4616 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1791 1.7290 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 2.9444 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6894 0.3034 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9750 1.3075 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6820 -1.5345 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9997 -0.6136 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 32 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
7 17 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 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
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
14 15 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoic acid
4.2 InChl
InChI=1S/C10H19N3O4/c1-3-6(2)9(10(16)17)13-8(15)5-12-7(14)4-11/h6,9H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,9-/m0/s1
4.3 InChlKey
XMPXVJIDADUOQB-RCOVLWMOSA-N
4.4 Canonical SMILES
CCC(C)C(C(=O)O)NC(=O)CNC(=O)CN
4.5 lsomeric SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)CNC(=O)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
