3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-0.2393 2.0791 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 -1.3742 -0.0565 N 0 0 1 0 0 0 0 0 0 0 0 0
0.6735 -0.1148 -0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7554 0.8227 0.4111 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6044 0.1443 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 -1.1580 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0668 0.2888 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 0.8616 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0712 0.0880 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 -2.2987 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4785 -2.4259 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3137 0.3885 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1228 1.0530 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6405 1.3081 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 -0.9300 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0160 1.5081 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 -0.7299 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8289 0.4893 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 -0.7526 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 1.8352 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 -2.4812 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8660 -2.1290 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 -3.2214 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 -3.4050 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 -2.3164 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 -2.4265 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 0.0175 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2388 1.4247 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5844 -0.2033 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9396 0.9701 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1246 0.6605 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 2.1190 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0473 2.1151 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 -1.8811 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4553 2.4548 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8991 -1.5203 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8998 0.6450 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 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-ylamino)pyrazol-3-one
4.2 InChl
InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3
4.3 InChlKey
XOZLRRYPUKAKMU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(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
