3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
5.5713 -1.6403 0.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3646 2.6547 -0.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0519 0.4261 1.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 -1.9342 0.5669 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8364 0.3198 -0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 2.8131 0.3262 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 -0.7489 1.0828 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 3.0514 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0649 1.4171 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -2.0942 0.0212 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2110 1.5363 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7624 0.3964 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5342 -3.5802 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -0.7441 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2822 3.4582 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7968 2.9402 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8111 2.2889 -2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 -1.5064 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 -0.7617 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 -4.2155 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 1.6487 2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7108 -0.8623 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9727 -0.2856 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 -1.5296 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7363 -0.3786 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9603 -1.6225 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 -1.0468 -1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4708 4.1126 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 -1.5822 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 -4.1370 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 -3.7034 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4829 -2.7063 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 4.4993 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0292 1.9002 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 3.4781 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6851 3.3720 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9361 2.3686 -3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6725 2.6975 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0033 1.2248 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2250 -2.0309 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0792 -0.4453 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 -1.6761 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 -0.7598 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 -3.6785 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -4.2271 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 -5.2527 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3987 1.4375 2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 2.1827 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 2.3090 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3763 0.2383 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 -1.9830 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 -1.1439 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7246 0.0699 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5662 -2.1430 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8243 -1.1190 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 52 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 14 2 0 0 0 0
6 11 1 0 0 0 0
6 15 2 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
13 20 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 33 1 0 0 0 0
16 34 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
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 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 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
4.2 InChl
InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
4.3 InChlKey
YPYWONAECUVKHY-MRXNPFEDSA-N
4.4 Canonical SMILES
CCC(CO)NC1=NC2=C(C(=N1)N(C)CC3=CC=CC=C3)N=CN2C(C)C
4.5 lsomeric SMILES
CC[C@H](CO)NC1=NC2=C(C(=N1)N(C)CC3=CC=CC=C3)N=CN2C(C)C
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
