3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
0.7286 0.6541 1.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7286 0.6541 -1.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 0.4940 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0977 0.4941 0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 1.2426 -1.1432 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3414 1.2428 1.1431 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7405 2.3527 0.1607 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7405 2.3526 -0.1607 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5971 2.2998 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5970 2.2998 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 1.0715 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 1.0716 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5828 3.3741 -2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5828 3.3741 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 -0.7028 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 -0.7028 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5395 -1.4786 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 -1.4786 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6919 -1.1488 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6919 -1.1488 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 -2.6836 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2178 -2.6836 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 -2.3539 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3700 -2.3539 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1328 -3.1213 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 -3.1213 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0427 3.2062 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0427 3.2063 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 4.3472 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 3.3485 -2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4029 3.2298 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 3.3488 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4028 3.2298 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 4.3472 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8470 -1.2092 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8471 -1.2091 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 -0.5809 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9048 -0.5809 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -3.2822 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0339 -3.2823 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0828 -2.6954 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0828 -2.6954 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6608 -4.0596 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6609 -4.0596 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenyl-4H-pyrazol-3-one
4.2 InChl
InChI=1S/C20H18N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3
4.3 InChlKey
FORCWSNQDMPPOC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=O)C1C2C(=NN(C2=O)C3=CC=CC=C3)C)C4=CC=CC=C4
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
