3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
5.8416 -2.2467 0.0547 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0681 0.1958 0.0547 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 2.1217 -0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 0.5093 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7341 0.4246 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1740 1.3739 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5337 -0.1263 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 1.1101 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3959 -0.8506 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 2.4615 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 2.5648 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 -1.6527 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 -1.4203 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3776 3.7956 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6064 0.9281 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 -0.0439 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1740 -3.0248 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3727 -2.7922 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -3.5945 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -1.2093 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2027 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1049 -1.1284 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9648 1.2837 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7310 0.1181 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4439 3.2655 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8076 -0.5880 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -1.2273 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 -0.8115 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 3.8338 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0183 3.8432 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 4.6887 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -1.0688 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 -3.6491 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9364 -3.2362 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0954 -4.6627 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 -2.1869 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 2.1490 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4542 2.2533 0.0294 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 15 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 26 1 0 0 0 0
6 11 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 32 1 0 0 0 0
8 10 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 18 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-difluorophenyl)-3-(5-methyl-2-phenylpyrazol-3-yl)urea
4.2 InChl
InChI=1S/C17H14F2N4O/c1-11-9-16(23(22-11)13-5-3-2-4-6-13)21-17(24)20-12-7-8-14(18)15(19)10-12/h2-10H,1H3,(H2,20,21,24)
4.3 InChlKey
IEKSMUSSYJUQMY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=C1)NC(=O)NC2=CC(=C(C=C2)F)F)C3=CC=CC=C3
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
