3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
1.8281 -5.6945 2.2252 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.4333 2.5015 0.2529 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.3953 2.7533 1.3573 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1990 2.5118 -0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 3.7394 0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 0.1567 -0.8536 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 0.7412 -0.3893 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0967 1.3272 1.3017 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 -1.1477 -1.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6328 -1.1739 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 0.0123 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 -2.2483 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 0.6999 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 0.2979 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 -2.0313 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -3.4926 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 0.3877 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 1.5662 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 1.4022 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 -0.5328 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 1.8077 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 -3.0585 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 -4.5198 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 0.9415 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 2.1201 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 -4.3028 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0711 1.6759 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7443 -0.2591 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0761 0.8451 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7815 2.9737 1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -1.2175 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 -2.1037 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9213 -0.9725 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 -1.0980 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6046 -3.6737 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 -0.2745 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 1.8209 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 2.0615 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1954 -1.3974 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 0.6815 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8897 2.7855 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9779 -2.8762 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 -5.4835 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5266 -0.9052 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1336 0.9991 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8562 0.7384 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2023 1.5779 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8561 3.8709 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2209 2.1497 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3340 3.1791 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 27 1 0 0 0 0
3 30 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 2 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 22 1 0 0 0 0
15 34 1 0 0 0 0
16 23 2 0 0 0 0
16 35 1 0 0 0 0
17 24 1 0 0 0 0
17 36 1 0 0 0 0
18 25 2 0 0 0 0
18 37 1 0 0 0 0
19 27 1 0 0 0 0
19 38 1 0 0 0 0
20 28 2 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C22H20BrN3O3S/c1-29-19-4-2-3-16(13-19)21-14-22(15-5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28)
4.3 InChlKey
LPUYDLXQQMWRLR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)S(=O)(=O)N
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
