3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-1.2239 1.0046 1.3353 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 -0.9602 0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 -0.0591 0.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5605 0.0894 -1.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 -1.2742 -0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 0.7825 -0.3095 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1734 -0.4647 -0.6615 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7927 0.9422 -0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9621 -0.4474 0.2765 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0114 1.9618 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3497 -0.3051 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -0.2741 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4232 -0.5344 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 -0.1891 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1269 -0.2260 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4365 -0.0462 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9250 -0.8908 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 1.2590 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9250 -1.3475 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 2.4224 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 2.7549 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4496 -1.1595 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 0.5878 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 -2.2727 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 1.5265 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5262 0.5775 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 -1.1764 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -1.0169 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9603 0.7342 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1541 -1.1872 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 0.5808 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3448 0.0542 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid
4.2 InChl
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)
4.3 InChlKey
YBJHBAHKTGYVGT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
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
