3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-1.4755 -1.1690 2.7319 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -1.3679 -2.6842 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1743 0.9150 0.9969 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 2.2462 1.4672 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6023 2.1683 -0.6793 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1595 0.5363 -1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1671 -0.0261 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 0.3281 0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7692 0.7167 0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1537 0.7396 -1.3889 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3199 1.0315 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1605 0.5622 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 0.9285 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 2.1555 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 -1.3794 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4098 1.6618 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 0.6042 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 0.7771 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7803 0.8262 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4406 -0.8793 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4118 1.1918 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4851 -2.0114 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8160 -2.0991 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6512 2.4408 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 -3.3634 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 -3.4510 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 -4.0832 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8966 1.1445 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 3.1844 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2647 -0.9243 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5575 -1.3271 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7039 -1.5002 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2095 2.2181 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2272 1.2218 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7601 0.6306 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 0.8117 -2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 0.7571 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4431 3.5130 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8756 -3.8715 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 -4.0269 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8676 -5.1358 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 24 1 0 0 0 0
5 24 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 16 2 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 37 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 28 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
19 36 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[2-(2,6-dichlorophenyl)-5-(difluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide
4.2 InChl
InChI=1S/C17H14Cl2F2N4OS/c1-8(2)16(26)23-17-22-7-13(27-17)12-6-11(15(20)21)24-25(12)14-9(18)4-3-5-10(14)19/h3-8,15H,1-2H3,(H,22,23,26)
4.3 InChlKey
IVUGBSGLHRJSSP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)NC1=NC=C(S1)C2=CC(=NN2C3=C(C=CC=C3Cl)Cl)C(F)F
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
