3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-7.6395 1.2202 -0.0675 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.6980 1.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8382 1.4055 -0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 -0.1398 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 1.8458 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0049 2.2607 0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2744 -1.9747 -1.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 -4.0825 -0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -0.1670 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5588 0.1553 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 0.1972 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9366 -0.5045 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 -0.4636 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 0.4932 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 -0.0188 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 0.4501 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6946 1.1173 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 -1.4190 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6165 0.7979 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1354 1.1436 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 -2.1220 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 1.1365 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 1.1743 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 -3.4633 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2427 1.1604 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2010 1.1984 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5621 -3.2903 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9191 1.1914 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 -1.2549 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 -0.1842 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 1.2411 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 1.2857 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 -0.1128 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 -0.2172 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8401 -1.5966 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 -1.5548 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -0.1594 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 2.5472 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0190 1.4994 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8238 -0.1093 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2507 -1.6652 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3352 1.1114 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2609 1.1790 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6381 2.2613 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 -4.0964 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7892 1.1541 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7147 1.2219 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6526 -3.7614 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 44 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
7 27 1 0 0 0 0
8 24 1 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 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 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
4.2 InChl
InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
4.3 InChlKey
CATQHDWESBRRQA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC=NC=C4)C(=O)CO
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
