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
1.2070 -1.0537 -1.2806 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4975 0.8955 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4833 -0.0238 -0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5601 0.0590 1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2678 1.2717 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 -0.7847 0.3496 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1778 0.5054 0.6367 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7785 -0.9007 0.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9659 0.4554 -0.2994 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9830 -1.9512 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3470 0.3710 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 0.3296 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4279 0.5066 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 0.1881 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1155 0.0879 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4309 0.0437 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9357 0.9850 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 -1.1635 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 1.3222 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6010 -2.7730 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 -2.3693 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 -0.4975 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 1.2516 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2118 2.2608 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8174 -1.5377 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 1.2429 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 -0.5057 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 -0.7021 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 1.0467 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 -0.8209 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 0.9597 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3405 -0.0559 -0.3014 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-[(4S)-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)/t6?,7-,9?/m0/s1
4.3 InChlKey
YBJHBAHKTGYVGT-CRMOQAEOSA-N
4.4 Canonical SMILES
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
4.5 lsomeric SMILES
C1C2C([C@@H](S1)CCCCC(=O)O)NC(=O)N2
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
