3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
4.4862 -0.4530 1.3163 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 3.1340 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0184 -2.5040 -1.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7970 0.8220 -0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 2.1594 -0.6860 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 -1.4561 0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7976 -0.0873 -0.6785 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0119 0.8227 -0.9694 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2038 -1.2081 0.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1943 0.4565 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 -1.8046 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 -2.3798 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2203 2.1554 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2458 -0.3281 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4000 0.0978 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2421 0.7625 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 -2.9532 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9765 1.4819 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8800 1.7392 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2303 2.5938 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8447 2.9211 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 -3.5101 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9920 -2.4621 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 -0.5003 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3027 0.8006 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 -2.0054 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8741 -0.2195 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 1.3244 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 -2.6053 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6495 -1.0547 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8637 0.5447 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 3.0050 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3889 -3.1704 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5748 -1.6111 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6891 -0.6861 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1020 0.0380 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2023 -0.6444 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 1.3254 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3177 0.2939 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5424 -2.1828 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 -3.7641 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0130 1.4925 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 1.6809 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8936 2.1543 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 1.2299 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1502 2.3418 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 3.5073 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9455 3.3866 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 3.6844 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9242 -4.2982 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 -3.9689 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 -1.4835 1.1334 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 23 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 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-cycloheptylpentanamide
4.2 InChl
InChI=1S/C17H29N3O2S/c21-15(18-12-7-3-1-2-4-8-12)10-6-5-9-14-16-13(11-23-14)19-17(22)20-16/h12-14,16H,1-11H2,(H,18,21)(H2,19,20,22)/t13-,14-,16-/m0/s1
4.3 InChlKey
JEUNPXYBTGRPPU-DZKIICNBSA-N
4.4 Canonical SMILES
C1CCCC(CC1)NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
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
