3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-5.4608 -1.8639 -0.7853 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4286 2.8955 -1.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3246 -0.8088 -1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6458 0.4889 -0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2418 1.1458 -0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4690 1.2591 0.2063 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -0.0081 0.7116 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5333 0.0381 0.7912 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0713 0.0708 0.9354 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0871 -1.3304 0.2689 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7014 -1.1862 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 -1.3527 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6081 -0.9113 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 1.8856 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 -0.9032 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 -0.4297 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 -0.4465 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5999 0.1182 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 0.5758 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0799 -0.2150 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8392 0.7005 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4393 -0.0902 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3190 0.3675 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0468 0.2672 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3872 0.2076 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0487 -2.0360 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6445 -0.9951 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8806 -1.9285 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 -0.7154 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5539 -2.3713 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3077 1.4175 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4218 1.6067 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5372 -1.5886 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 0.0925 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3543 -0.2478 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0635 -1.9111 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9405 -1.0753 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 0.5934 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 0.2563 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1189 0.8387 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4618 -0.5753 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5197 1.0575 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8019 -0.3526 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8007 0.2158 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 23 1 0 0 0 0
4 44 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-hydroxyphenyl)pentanamide
4.2 InChl
InChI=1S/C16H21N3O3S/c20-11-7-5-10(6-8-11)17-14(21)4-2-1-3-13-15-12(9-23-13)18-16(22)19-15/h5-8,12-13,15,20H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1
4.3 InChlKey
YDEOZJVNXVKRLR-YDHLFZDLSA-N
4.4 Canonical SMILES
C1C2C(C(S1)CCCCC(=O)NC3=CC=C(C=C3)O)NC(=O)N2
4.5 lsomeric SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NC3=CC=C(C=C3)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
