3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
1.5463 -4.2807 -0.2544 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 -0.6637 2.8025 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3463 0.5091 1.3116 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7977 -1.2893 0.9731 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 -1.3668 0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2216 0.7616 -0.7016 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 2.5985 0.5408 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 1.8887 -1.5653 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0106 -1.7009 -0.4015 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5458 -1.8296 -0.5183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3456 -3.0281 -0.7768 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9530 -3.2773 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0293 -3.2693 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 -2.1696 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 -1.0622 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3900 -2.4035 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3890 -1.3035 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 0.0705 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7447 2.1008 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2473 2.1861 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8242 2.5650 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7886 2.1188 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 2.9996 1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 2.8771 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9946 1.9694 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1976 2.7225 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1940 2.2768 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 -0.8915 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9608 -1.1653 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 -3.0952 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 -3.4411 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -3.5738 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4173 -4.2359 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9750 -3.3323 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 -1.0948 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0212 -1.2617 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1114 -2.1351 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 -1.2017 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2834 -2.4536 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7889 -3.3693 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5369 -1.2634 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3658 -1.5463 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 0.3354 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1593 2.7290 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1491 2.4781 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6159 3.8841 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 2.1707 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 3.2384 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 3.2227 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 1.6219 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 2.9526 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1359 2.1649 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 15 2 0 0 0 0
3 18 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 20 2 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 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
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 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
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 51 1 0 0 0 0
27 52 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-[(1-methylbenzimidazol-2-yl)methyl]pentanamide
4.2 InChl
InChI=1S/C19H25N5O2S/c1-24-14-7-3-2-6-12(14)21-16(24)10-20-17(25)9-5-4-8-15-18-13(11-27-15)22-19(26)23-18/h2-3,6-7,13,15,18H,4-5,8-11H2,1H3,(H,20,25)(H2,22,23,26)/t13-,15-,18-/m0/s1
4.3 InChlKey
WWKINDYJJBBKKK-YEWWUXTCSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2N=C1CNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4
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
