3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-3.4411 0.0936 1.5762 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 1.3165 2.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7591 -1.0921 2.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 -2.3303 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8654 -1.2495 0.7989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2384 -0.8710 2.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2386 -0.2923 0.4019 N 0 0 2 0 0 0 0 0 0 0 0 0
3.6488 2.0365 -0.4395 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4091 2.1055 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2733 2.2243 0.7356 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 0.7525 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 -1.6467 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 1.0935 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9018 -2.1483 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8549 0.4621 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 1.2141 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 1.2876 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 -2.0057 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 -2.7560 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 1.7233 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6647 1.5290 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 1.6025 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5163 -0.5390 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4214 -2.4709 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3366 1.7568 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5952 -3.2211 -2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 -3.0786 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6235 -0.2195 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0262 1.1056 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 2.1826 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7042 2.4878 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 -2.1854 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5285 2.4997 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6071 -1.3668 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4220 1.6816 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1856 0.4462 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 -1.6342 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 -2.3722 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 1.0644 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 1.2070 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 -1.5622 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 -2.8751 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 1.6071 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 1.7454 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1916 -1.5735 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8705 2.5890 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 -3.6995 -3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6146 -3.4773 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1562 -0.9839 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8847 1.4067 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 2.0712 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6054 2.6733 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7403 -1.6454 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 -3.1764 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2630 2.6963 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4413 -0.7158 1.3871 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 7 1 0 0 0 0
1 15 1 0 0 0 0
4 24 1 0 0 0 0
4 32 1 0 0 0 0
5 34 1 0 0 0 0
5 56 1 0 0 0 0
6 34 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 30 1 0 0 0 0
9 25 1 0 0 0 0
9 29 2 0 0 0 0
10 33 2 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 23 1 0 0 0 0
15 25 2 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 22 2 0 0 0 0
17 40 1 0 0 0 0
18 24 1 0 0 0 0
18 41 1 0 0 0 0
19 26 2 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 28 2 0 0 0 0
23 45 1 0 0 0 0
24 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 31 2 0 0 0 0
30 51 1 0 0 0 0
31 33 1 0 0 0 0
31 52 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
4.2 InChl
InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)
4.3 InChlKey
MFFBXYNKZHTCEY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)OCC(=O)O)CN(CC2=CC=C(C=C2)N3C=CC=N3)S(=O)(=O)C4=CN=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
