3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-8.0994 1.9121 0.3525 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7872 1.3927 -0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 0.7925 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9250 -1.2984 0.3171 N 0 0 2 0 0 0 0 0 0 0 0 0
2.7439 0.0932 0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 -1.1515 -0.4160 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8396 -0.6947 -0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 -1.9026 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 -3.3868 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 -0.9906 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3845 0.3413 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 -3.8299 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0634 -3.8914 -1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7833 -1.7977 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8125 1.0043 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 2.3735 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 0.5316 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 -0.2434 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 3.2701 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1304 1.4281 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9167 2.7973 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 -0.0720 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -0.6726 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1748 1.1423 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4919 -0.0590 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4131 1.7561 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5716 1.1555 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 -3.8594 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 -3.5064 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9160 -3.4451 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5818 -4.9236 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 -3.6395 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1347 -4.9849 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6847 -3.4982 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1880 -2.0694 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 -2.6842 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 -1.0653 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -2.0738 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6372 2.7783 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 -0.5231 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4866 4.3358 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1146 1.0611 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7359 3.4953 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 -1.5755 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2054 -1.6189 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 1.6681 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3864 -0.5386 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4615 2.7023 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 11 2 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chlorophenyl)-3-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)urea
4.2 InChl
InChI=1S/C20H21ClN4O2/c1-13(2)18-17(23-20(27)22-15-11-9-14(21)10-12-15)19(26)25(24(18)3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,22,23,27)
4.3 InChlKey
PAEBEUZTAPIOIO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)NC3=CC=C(C=C3)Cl
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
