3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
5.5074 -1.3866 -0.1189 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 -0.5951 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6795 -2.8320 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 -0.1947 0.6591 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2305 -1.0072 0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7609 -0.7577 -1.6873 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 1.0355 1.2404 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3063 0.7432 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3774 -0.5001 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 2.2036 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0645 -0.4692 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6610 -1.0721 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 2.0029 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 3.4908 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 0.4555 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 -1.6898 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8443 -0.4673 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 -2.2259 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8123 -1.0365 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 0.1759 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8494 -1.9694 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 3.0934 -1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 4.5814 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 4.3825 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0755 -1.0164 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9400 -2.7748 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1233 -2.1701 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4023 1.2005 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9287 1.5545 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 0.4923 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 1.0278 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 3.6577 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8217 1.4026 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 -2.4432 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8539 0.4262 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8022 -2.7167 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1536 0.9168 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 -2.9173 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1383 2.9401 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2122 5.5854 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 5.2318 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9973 -0.5470 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9776 -3.6733 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0819 -2.5978 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3182 0.1011 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9110 -1.4279 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 9 2 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 22 1 0 0 0 0
13 31 1 0 0 0 0
14 23 2 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 25 1 0 0 0 0
17 35 1 0 0 0 0
18 26 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C21H19N3O2S/c22-27(25,26)19-13-11-18(12-14-19)24-21(17-9-5-2-6-10-17)15-20(23-24)16-7-3-1-4-8-16/h1-14,21H,15H2,(H2,22,25,26)
4.3 InChlKey
OPPCVEVPKHRJNY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4
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
