3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
2.1855 -0.6188 1.2207 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5375 1.1848 0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7063 2.2448 -1.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 1.0421 -0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4303 -0.8530 0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9220 1.8543 0.5055 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 -3.4386 -0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 -0.0071 -0.9697 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1681 -1.2984 -0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1022 0.1425 -0.4214 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2815 -1.9368 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 1.5623 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 1.5965 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5818 0.5357 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 3.0272 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8638 3.0894 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8479 2.3543 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0039 1.1377 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1561 -0.2842 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9123 -1.1185 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7398 -1.8664 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9344 -1.1411 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 -2.6370 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 -1.9119 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6121 -2.6598 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5150 -0.0027 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 -2.0173 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 -0.4813 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6593 -2.7199 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 -2.3700 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 2.2012 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 1.9945 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3165 2.0246 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1318 -1.4754 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0645 1.1937 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 0.9632 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3563 3.4604 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2058 3.6460 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9128 2.6885 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 4.1355 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9872 2.0313 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8621 1.1209 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9197 1.7032 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4106 -0.2539 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0048 -0.7732 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 -1.8546 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 -0.5643 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 -3.2148 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0307 -1.9220 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 -3.4561 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 -3.9791 -1.1341 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 8 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 41 1 0 0 0 0
7 25 1 0 0 0 0
7 50 1 0 0 0 0
7 51 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 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-[2-(4-aminophenyl)ethyl]pentanamide
4.2 InChl
InChI=1S/C18H26N4O2S/c19-13-7-5-12(6-8-13)9-10-20-16(23)4-2-1-3-15-17-14(11-25-15)21-18(24)22-17/h5-8,14-15,17H,1-4,9-11,19H2,(H,20,23)(H2,21,22,24)/t14-,15-,17-/m0/s1
4.3 InChlKey
AHRRICHWBPPWDZ-ZOBUZTSGSA-N
4.4 Canonical SMILES
C1C2C(C(S1)CCCCC(=O)NCCC3=CC=C(C=C3)N)NC(=O)N2
4.5 lsomeric SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCC3=CC=C(C=C3)N)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
