3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-4.7536 0.1982 -0.0835 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 0.2106 -1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 -2.6080 0.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -3.5503 -0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 -0.1744 0.4865 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 1.2671 0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 2.7201 0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2447 1.2575 -0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3070 -1.1704 -0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6461 -1.1760 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 -0.0473 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 1.4812 0.4879 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5621 0.4411 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 -2.5549 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 1.7206 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 -0.0279 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2369 2.0128 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4615 -0.9504 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 -2.1186 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 -1.1139 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 0.0372 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4474 1.1822 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6938 2.0633 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 2.4858 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 1.6252 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 -0.8730 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 2.6033 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0786 3.4683 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 3.0921 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 -3.5173 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8532 0.7321 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 16 1 0 0 0 0
8 17 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 26 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
4.2 InChl
InChI=1S/C9H14N4O3S/c10-6(3-17)8(14)13-7(9(15)16)1-5-2-11-4-12-5/h2,4,6-7,17H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)
4.3 InChlKey
LVNMAAGSAUGNIC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CS)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
