3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-0.7920 1.6285 0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 2.1555 0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1680 -1.7069 0.0989 N 0 0 2 0 0 0 0 0 0 0 0 0
0.5307 -0.3511 0.2166 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 -0.1402 -0.1933 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2097 -1.7517 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 -0.5295 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 0.4201 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8569 0.1181 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 -2.6777 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 -3.0479 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 1.4163 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 -0.7139 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 1.8778 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1373 -0.2526 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4681 1.1832 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4747 1.0433 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9562 1.3286 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8638 -2.4424 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 -3.6717 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2986 -2.7312 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 -3.6019 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -2.9101 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 -3.6657 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7346 -0.8629 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 2.0862 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 -1.7153 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7714 2.8845 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8896 -0.8990 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4911 1.4027 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1954 2.3654 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4630 1.0546 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3083 0.6837 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
4.2 InChl
InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
4.3 InChlKey
OIAGWXKSCXPNNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)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
