3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-5.6394 0.3790 1.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 0.1556 0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 -0.1583 -0.3436 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 -0.9855 0.6004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 0.2856 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5867 1.0929 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8279 0.5226 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 -0.7564 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8603 -0.1275 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 2.4187 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 -0.5737 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 0.3480 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -0.0690 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7300 -1.7977 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0528 -0.5444 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8350 0.3772 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0868 -0.0399 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9703 -0.5274 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 1.3375 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2975 -0.3111 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -0.5094 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7009 0.9694 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8386 3.0247 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8275 2.9642 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 2.3291 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2192 -0.9467 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8579 0.7037 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4237 -2.7083 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6802 -1.4661 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9087 -2.0498 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6402 -0.9011 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 0.7516 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7782 -1.5843 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8061 0.0830 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0206 -0.4247 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
4 8 2 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[(3,5-dimethylpyrazol-1-yl)methylamino]phenyl]ethanone
4.2 InChl
InChI=1S/C14H17N3O/c1-10-8-11(2)17(16-10)9-15-14-6-4-13(5-7-14)12(3)18/h4-8,15H,9H2,1-3H3
4.3 InChlKey
GWNZMBCAIFURBR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NN1CNC2=CC=C(C=C2)C(=O)C)C
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
