3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
3.4991 -2.8277 2.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 2.5635 -0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 -2.1401 -0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 0.1560 -0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 -0.9503 -0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 2.7225 -0.3606 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 0.2577 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4121 -2.3011 -0.1539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4288 1.2865 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 -3.7440 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 2.9760 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0503 1.4067 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3379 -0.9143 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0181 -1.9482 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6765 0.2296 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 2.9564 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 3.3899 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 -4.1489 -1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 -0.9228 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4239 3.4327 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 -0.5719 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9676 -0.2866 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0656 -0.5320 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3240 0.0386 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4218 -0.2067 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0509 0.0785 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8326 -1.6386 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -3.8572 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 -4.4507 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 2.3013 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 3.9829 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 -2.9499 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1070 -2.0627 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 -0.9212 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 1.9437 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4551 3.5977 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 4.4637 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 -4.1618 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -5.1554 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -3.4636 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 1.1678 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6856 -1.6263 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6112 -1.4480 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4651 4.4586 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9900 2.7903 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9182 3.4113 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 -2.5825 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4115 -0.3126 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5864 -0.7505 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8138 0.2613 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9879 -0.1751 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1069 0.3319 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 47 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 9 2 0 0 0 0
4 13 1 0 0 0 0
5 13 2 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 17 2 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[6-(benzylamino)-9-propylpurin-2-yl]amino]butan-1-ol
4.2 InChl
InChI=1S/C19H26N6O/c1-3-10-25-13-21-16-17(20-11-14-8-6-5-7-9-14)23-19(24-18(16)25)22-15(4-2)12-26/h5-9,13,15,26H,3-4,10-12H2,1-2H3,(H2,20,22,23,24)/t15-/m1/s1
4.3 InChlKey
LKXPLOHGQSEPEM-OAHLLOKOSA-N
4.4 Canonical SMILES
CCCN1C=NC2=C(N=C(N=C21)NC(CC)CO)NCC3=CC=CC=C3
4.5 lsomeric SMILES
CCCN1C=NC2=C(N=C(N=C21)N[C@H](CC)CO)NCC3=CC=CC=C3
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
