3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
4.2793 2.5398 1.7543 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.4803 0.6543 1.1298 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1197 -2.4955 -0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -0.6142 0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6798 -1.3252 0.7373 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 -0.7588 -0.7194 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0398 0.8118 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 0.9947 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6097 1.8295 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8173 2.4302 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 3.2617 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 3.4378 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 -1.2961 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 -2.5398 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 -2.5005 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -3.5761 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -1.3534 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 -0.3990 -1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9932 -0.1139 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 0.9552 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1159 -0.9192 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2208 1.2189 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2911 -0.6556 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3435 0.4135 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4534 0.9674 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 0.3060 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 0.7486 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 1.6165 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5369 1.7299 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8896 2.5428 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 2.6420 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2822 3.5203 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 3.9556 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0024 3.3169 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 4.4560 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 -3.3625 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 0.2043 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 -3.2589 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 -4.4760 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 -3.8484 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 0.5472 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 -0.8514 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1677 1.5801 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 -1.7560 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1652 -1.2827 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 24 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
5 15 2 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-chloro-4-fluorophenyl)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)acetamide
4.2 InChl
InChI=1S/C18H21ClFN3O/c1-12-9-17(23(22-12)14-5-3-2-4-6-14)21-18(24)11-13-7-8-16(20)15(19)10-13/h7-10,14H,2-6,11H2,1H3,(H,21,24)
4.3 InChlKey
HNJJARDABGKWSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=C1)NC(=O)CC2=CC(=C(C=C2)F)Cl)C3CCCCC3
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
