3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-0.1307 2.1291 1.1139 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 -1.8049 -0.7839 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 -1.2418 1.2901 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1307 0.2475 -0.1573 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4622 1.3621 -2.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 2.5472 2.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 1.6879 1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1191 -1.7080 0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 -1.6302 0.8386 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 -0.8373 0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 0.8680 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2437 0.1867 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2791 -0.1736 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1781 0.5083 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 0.0022 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 0.5409 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 -1.2646 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 -0.4596 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 -0.8058 -1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 -1.1329 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3080 0.9191 -1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0631 3.4734 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 -2.6043 1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 -0.8095 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 1.0526 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 -1.3334 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2804 -1.0930 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 -1.9149 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3042 0.5111 -2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3523 1.0546 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8555 1.9149 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 3.6405 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 4.3640 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 3.2746 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1257 -3.1331 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5442 -2.0956 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 -3.3180 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 14 2 0 0 0 0
8 17 2 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
15 21 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 26 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
4.2 InChl
InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,18H,1-3H3
4.3 InChlKey
CZRVDACSCJKRFL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=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
