3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
2.8145 -2.3452 -0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8942 -0.1883 0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1939 -0.7541 -0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -0.3082 -0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 -2.7363 0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3990 2.6497 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 2.0315 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9725 1.7985 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 0.5731 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1531 0.3479 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2566 -1.3529 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7943 -1.4244 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 -2.5739 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 -2.1040 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 0.1554 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4175 -0.0999 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 1.3196 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4749 0.8093 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 2.2287 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 1.9735 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1959 3.6635 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 2.7373 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 2.1025 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 2.6065 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9320 2.2114 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 1.8371 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.1330 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0768 0.5292 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 0.2659 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4724 -0.2694 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3267 -3.6006 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 -0.9180 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 1.5429 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 -2.3645 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 -3.7313 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3715 0.6251 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 3.1351 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1881 2.6844 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 12 2 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 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
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-amino-1-phenylpyrazol-3-yl)-piperidin-1-ylmethanone
4.2 InChl
InChI=1S/C15H18N4O/c16-14-11-13(15(20)18-9-5-2-6-10-18)17-19(14)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,16H2
4.3 InChlKey
QHJGAQCMEUGHEG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)C2=NN(C(=C2)N)C3=CC=CC=C3
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
