3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
0.1258 -1.3066 2.1078 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1114 -3.2802 -2.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 2.2602 0.7059 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.7728 -1.0938 -1.3434 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 -0.5093 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0376 2.9775 -1.2323 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 1.4652 -0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 0.5659 -1.5232 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7213 -0.1148 0.7050 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 1.2329 -0.6797 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4721 1.4801 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2861 2.2080 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 1.6285 1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6358 2.6375 1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 3.1881 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 -0.1928 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 2.5945 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 1.6570 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 -1.8389 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 -2.4358 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 -2.8019 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1182 2.2792 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 -2.2006 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 0.5999 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 -3.2032 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 -3.2379 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5288 -2.2605 2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7861 -0.9435 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3827 -0.2838 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6594 -1.0708 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 1.3853 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2145 0.6752 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0230 2.4049 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 1.9053 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6436 3.2067 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 1.9515 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4013 0.6553 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 3.6431 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 2.6562 2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2292 3.4183 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7888 4.1482 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 -0.7723 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6080 1.1662 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 -3.8457 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 2.3338 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 -3.8831 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 -3.9416 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1952 -2.0598 3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9224 -1.5219 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0132 -0.3155 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5056 -1.7440 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 27 1 0 0 0 0
2 20 2 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
5 16 2 0 0 0 0
5 19 1 0 0 0 0
6 17 1 0 0 0 0
6 22 2 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
8 24 2 0 0 0 0
8 29 1 0 0 0 0
9 24 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 18 2 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S)-1-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
4.2 InChl
InChI=1S/C21H21N7OS/c29-19-10-17(18-5-2-9-30-18)25-20(26-19)15-4-1-8-27(11-15)12-16-13-28(14-24-16)21-22-6-3-7-23-21/h2-3,5-7,9-10,13-15H,1,4,8,11-12H2,(H,25,26,29)/t15-/m0/s1
4.3 InChlKey
UVDVCDUBJWYRJW-HNNXBMFYSA-N
4.4 Canonical SMILES
C1CC(CN(C1)CC2=CN(C=N2)C3=NC=CC=N3)C4=NC(=CC(=O)N4)C5=CC=CS5
4.5 lsomeric SMILES
C1C[C@@H](CN(C1)CC2=CN(C=N2)C3=NC=CC=N3)C4=NC(=CC(=O)N4)C5=CC=CS5
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
