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
5.4705 -1.8798 1.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7476 2.6930 -0.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 -2.0430 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 0.2939 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 2.7410 -0.1119 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -0.9228 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1199 0.1841 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 3.1743 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5066 -2.1325 0.0147 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3426 1.3902 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 1.4417 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9317 -3.5383 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7152 0.2262 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 -0.8468 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6169 3.4661 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8882 2.8163 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 2.7060 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 -1.8133 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3935 -3.9101 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 -1.0384 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 -0.7586 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0155 -0.5606 1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 -0.7019 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3861 -0.3015 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3837 -0.4427 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0700 -0.2425 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0452 4.2697 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 -1.4264 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -4.2858 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0256 -3.6072 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 -2.8867 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 4.5460 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 1.7385 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8681 3.3057 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 3.1440 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 2.9601 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8137 3.1880 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 1.6233 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7617 -0.8145 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6864 -2.5324 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 1.0733 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7813 -4.8886 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3011 -3.9718 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 -3.1781 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6073 -1.6948 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6062 -1.5919 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7851 -1.2152 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4920 -0.6024 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4881 -0.8544 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9205 -0.1451 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9164 -0.3963 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1370 -0.0404 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 47 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 10 2 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 15 2 0 0 0 0
6 13 1 0 0 0 0
6 14 2 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 41 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
12 19 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 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-propan-2-ylpurin-2-yl]amino]butan-1-ol
4.2 InChl
InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
4.3 InChlKey
BTIHMVBBUGXLCJ-OAHLLOKOSA-N
4.4 Canonical SMILES
CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3
4.5 lsomeric SMILES
CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)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
