3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-4.5419 3.4841 0.1640 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 0.0403 -2.8138 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5419 1.2261 0.9132 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3672 -2.4391 -0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 -1.8077 0.5314 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7904 -1.7675 0.6368 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0620 -0.8480 -0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0394 0.2050 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1635 -0.6337 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 -0.3227 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5708 -0.1806 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 0.0978 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8398 -0.2632 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6158 -1.1001 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 1.1857 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5752 0.5776 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 0.2164 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9759 0.6369 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9366 -0.6532 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1674 1.6327 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 0.7132 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -1.3700 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 0.5905 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1731 1.0279 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 -2.7550 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1865 -0.5636 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 1.9107 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2534 0.9059 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4060 0.2605 2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7607 -1.3582 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2471 1.0449 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 -2.9171 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-bromo-2-[(5S)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
4.2 InChl
InChI=1S/C15H11BrCl2N2O/c16-8-1-4-15(21)11(5-8)14-7-13(19-20-14)10-3-2-9(17)6-12(10)18/h1-6,13,19,21H,7H2/t13-/m0/s1
4.3 InChlKey
GIROBGULPFKKCR-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1[C@H](NN=C1C2=C(C=CC(=C2)Br)O)C3=C(C=C(C=C3)Cl)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
