3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-2.4439 0.0206 1.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0758 -1.7217 0.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2822 3.3025 -1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 0.2145 -1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 -3.3988 -1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7559 -2.7861 0.8188 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 0.3013 0.9916 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7133 1.6342 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 -0.1797 0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0265 0.8875 0.7711 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0530 1.1407 0.2326 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2815 0.7024 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7310 -0.7536 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 -1.2282 -0.4555 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6665 0.8521 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 -1.3213 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 1.5650 0.3744 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3597 -0.8194 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4142 -0.0770 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3087 0.4640 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8436 -0.2257 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3852 2.9076 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6840 1.0401 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 -2.5209 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3024 2.1919 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 0.8075 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 1.2906 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8777 -1.4385 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4528 -1.0196 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1944 0.4802 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1580 -1.0458 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5012 -1.5189 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0520 -2.1901 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 1.2867 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 0.7892 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 0.1380 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0082 2.2617 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 0.0617 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3306 -1.0675 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8023 -0.4803 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 2.8404 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 3.6846 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 1.8841 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7554 1.2851 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 4.1583 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5697 1.7270 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5037 0.1205 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 -4.2435 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 45 1 0 0 0 0
4 20 2 0 0 0 0
5 24 1 0 0 0 0
5 48 1 0 0 0 0
6 24 2 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 30 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 38 1 0 0 0 0
10 23 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
14 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid
4.2 InChl
InChI=1S/C14H24N4O6/c15-6-2-1-3-9(14(23)24)17-13(22)10(7-19)18-12(21)8-4-5-11(20)16-8/h8-10,19H,1-7,15H2,(H,16,20)(H,17,22)(H,18,21)(H,23,24)
4.3 InChlKey
MOMMQONSSAWEJR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC1C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O
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
