3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-2.1141 -2.5331 -3.5108 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 -0.1968 2.2518 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 3.6936 -2.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 0.5284 2.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 3.4982 -1.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 1.5016 0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 2.2516 -0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0255 1.8250 0.9951 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 1.0512 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 -0.1484 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3968 -1.3424 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 1.2251 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 1.8369 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 2.4533 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2948 -1.4925 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6724 -2.3089 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 -2.6092 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8461 -3.4257 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 1.2015 2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1835 3.2332 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 -3.5758 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0795 1.4148 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 -0.8438 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7441 -0.1569 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6829 -2.0338 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3579 -0.6600 -1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 -2.5370 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 -1.8501 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 1.9274 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 0.8081 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3136 -0.4182 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 0.1609 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4217 0.6292 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 -0.7531 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 -2.2022 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 2.3404 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 -2.7315 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 -4.1783 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -4.4464 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2734 1.9140 3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4748 2.0529 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3129 0.7687 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -2.5824 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 4.2229 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 -0.1132 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7393 -3.4689 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 14 2 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
4.2 InChl
InChI=1S/C20H18BrN3O3S/c21-15-6-8-16(9-7-15)28-13-18(25)22-17-12-24(23-19(17)20(26)27)11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,25)(H,26,27)
4.3 InChlKey
ZRLJEHIUGYTTSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCN2C=C(C(=N2)C(=O)O)NC(=O)CSC3=CC=C(C=C3)Br
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
