3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
-5.7037 -1.6993 -0.3469 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2402 -2.8913 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0459 -1.1924 -0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 3.3227 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 1.6788 -0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 2.6860 0.6461 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 3.9674 0.8042 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 5.0449 0.8516 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5087 -1.9324 -2.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 1.7307 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 0.5711 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 2.9035 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7678 -1.7651 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 -0.6384 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4708 3.9900 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8742 0.6541 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4214 2.7844 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 -3.0203 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 -1.6821 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 1.6479 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5166 -0.4724 -2.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 -0.4112 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3288 0.3182 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0603 1.9482 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5032 4.6110 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 -0.7112 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9720 0.9187 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 -3.3235 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7684 -3.9270 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5519 -4.5336 1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 -5.1371 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 -5.4404 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 -0.6658 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 1.5847 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2638 2.7849 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -2.5394 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 3.5766 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 -0.4094 -3.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 0.0356 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3915 2.9804 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 5.1722 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 -1.7397 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 1.1756 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 -2.6636 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6649 -3.7214 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 -4.7734 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 -5.8407 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5659 -6.3826 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 -2.7922 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2740 -1.6301 -2.6434 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 9 1 0 0 0 0
1 22 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
4 35 1 0 0 0 0
5 10 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 15 2 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 25 2 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 33 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 39 1 0 0 0 0
24 27 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 30 1 0 0 0 0
28 44 1 0 0 0 0
29 31 2 0 0 0 0
29 45 1 0 0 0 0
30 32 2 0 0 0 0
30 46 1 0 0 0 0
31 32 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
4.2 InChl
InChI=1S/C23H18N6O2S/c24-32(30,31)19-11-9-18(10-12-19)27-23-28-20(21-22(29-23)26-14-25-21)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-14H,(H2,24,30,31)(H2,25,26,27,28,29)
4.3 InChlKey
FUGRWXRQJGJIER-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=C4C(=NC(=N3)NC5=CC=C(C=C5)S(=O)(=O)N)N=CN4
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
