3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
7.6596 -5.6833 -0.4654 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 3.7014 0.3065 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0151 4.4932 -0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 4.2885 1.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0760 -1.6450 1.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8281 -0.4453 -1.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 2.3000 0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8711 -0.3032 0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1032 0.2813 0.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4989 -1.0642 0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5223 1.4283 -1.1294 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7594 0.5133 -1.4952 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 1.6457 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 1.3004 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 0.6411 -1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 0.2879 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5131 -1.5420 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 2.9634 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 2.7702 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 2.5736 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4708 -1.9193 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 -2.3991 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 1.7973 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 2.1871 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 1.9905 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 1.1943 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 -0.0854 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1106 -3.1537 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8350 -3.6336 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5798 0.6319 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2944 -0.9997 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7927 -4.0109 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5268 -1.9661 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7756 -0.3424 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2317 -3.4246 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3129 -4.3714 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 1.1253 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 2.3888 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4659 1.7930 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.7637 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 0.1325 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9666 1.1676 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5884 0.7867 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 -0.4831 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 3.0627 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9170 2.7157 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7542 -1.2711 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4412 -2.1302 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 2.0421 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 1.7101 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8570 -3.4315 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5734 -4.2913 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 -0.0697 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5899 -1.8432 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5033 -1.6844 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 1.0625 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2703 -3.7272 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1334 -3.5415 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2820 -4.1308 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4118 -4.3086 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0639 -5.4047 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
5 31 2 0 0 0 0
6 34 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 53 1 0 0 0 0
10 31 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 26 2 0 0 0 0
11 30 1 0 0 0 0
12 30 1 0 0 0 0
12 34 1 0 0 0 0
12 56 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
20 25 2 0 0 0 0
20 46 1 0 0 0 0
21 28 1 0 0 0 0
21 47 1 0 0 0 0
22 29 2 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 32 2 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 52 1 0 0 0 0
33 35 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
35 36 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[4-[4-(4-bromophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
4.2 InChl
InChI=1S/C24H25BrN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)
4.3 InChlKey
UGKYSTLSSKLXJO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)C5=CC=C(C=C5)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
