3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
0.6950 1.0440 -1.5047 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4535 -2.3474 0.5185 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 2.8431 -0.2817 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4184 -1.8663 -0.3711 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8493 -1.0069 -2.2787 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1065 -0.0207 1.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3369 -1.4535 -1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 -0.8535 0.7965 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 2.2061 0.5989 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 1.5168 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 -1.8470 0.7285 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6670 -1.6948 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 -3.2447 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -0.5563 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2184 -0.7383 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 0.3288 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 0.7208 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9468 -0.7821 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 0.3708 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9992 1.5389 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1960 1.7722 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8613 0.2693 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3467 -0.6706 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 1.5464 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 -0.6028 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4521 3.5274 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 -1.7159 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0474 -1.6073 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 -2.6307 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 -3.5026 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4180 -3.3412 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0236 -3.9971 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1252 2.0020 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 2.7691 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8679 0.0953 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3801 -0.3483 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8450 -0.8900 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 -1.4723 3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9032 0.1411 3.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7640 4.1653 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 3.4520 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 3.9288 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
3 24 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 15 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
10 19 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 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 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
20 33 1 0 0 0 0
21 24 2 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
4.2 InChl
InChI=1S/C16H16Cl3F2N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21/h5-8,15H,4H2,1-3H3
4.3 InChlKey
DGOAXBPOVUPPEB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CC1=C(C=C(C=C1Cl)Cl)Cl)N(C(=O)C2=CN(N=C2C(F)F)C)OC
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
