3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
0.1766 1.5194 -2.6374 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1076 5.0842 1.3825 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3955 -0.8828 0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0085 0.4306 -2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 0.1990 1.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 -2.6335 1.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 -3.0189 0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 -0.9730 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5757 -1.4345 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 -2.0005 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 0.2681 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 1.4783 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7097 -2.0536 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 -3.5008 1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 -1.1831 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 -0.4917 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 2.0876 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 1.9316 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 -0.6489 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 3.2121 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 3.0563 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 3.6962 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 -1.4275 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4230 -0.0196 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6643 -1.5773 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6666 -0.1692 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7876 -0.9484 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2938 -1.1390 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3384 -2.8988 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4951 -2.1578 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6370 -2.9087 2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -4.2324 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -4.0032 2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6315 -0.8386 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9378 -2.2656 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0980 1.4462 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6474 3.7125 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 3.4234 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5749 -1.9359 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 0.5927 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7589 -2.1838 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5413 0.3208 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7560 -1.0650 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 11 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2,4-dichlorobenzoyl)-2,5-dimethylpyrazol-3-yl]oxy-1-phenylethanone
4.2 InChl
InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
4.3 InChlKey
FKERUJTUOYLBKB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=C1C(=O)C2=C(C=C(C=C2)Cl)Cl)OCC(=O)C3=CC=CC=C3)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
