3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
0.7455 1.9374 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 -1.4943 0.0901 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.2601 -0.2153 0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 -0.0377 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 0.6339 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6659 -1.3271 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 0.7198 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3423 1.5997 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7403 1.3762 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6434 0.0497 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5507 -2.5066 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1870 -2.5573 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1760 1.2777 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 -0.9146 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 1.5389 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -0.6536 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 0.5732 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1269 -0.1132 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 2.4603 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 1.0925 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 1.9915 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7215 0.7027 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 2.2219 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7583 1.7724 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 -2.2211 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1471 -3.1312 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 -3.1158 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0134 -3.5342 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 -2.4867 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 -2.5332 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5655 2.0438 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 -1.8670 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9485 2.4915 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4962 -1.4019 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4324 0.7767 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
4.2 InChl
InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
4.3 InChlKey
PXWLVJLKJGVOKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(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
