3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
7.3365 1.8161 -1.3884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5472 -2.7052 0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9301 2.0262 -0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 -0.3116 0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 -2.7193 0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2821 -0.1373 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 0.9373 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4203 1.2235 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8991 -3.2072 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3790 2.0936 -0.0109 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1619 -1.3962 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 -1.4266 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8261 3.4913 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 -0.2008 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2214 0.8405 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4050 -3.4611 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6837 -2.8567 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6347 -2.7544 1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9142 1.7711 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 1.0966 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 3.8664 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 0.8391 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 0.6553 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 0.7886 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2250 0.3640 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5421 0.4167 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 0.5498 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6503 0.1157 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1449 -1.1747 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5255 -1.3397 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7573 1.0238 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3541 -0.2246 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 -4.3017 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 1.3787 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4888 4.2465 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9209 3.5435 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 2.8786 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 -4.5416 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1416 -3.1730 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6561 -3.3609 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8700 -1.7814 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8140 -1.6743 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6078 -3.2515 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0597 -3.0031 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6112 0.7781 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5612 2.4983 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 -1.0191 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 1.6493 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 1.7460 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5956 3.1271 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 3.9446 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6990 4.8378 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 0.6925 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 0.9303 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6420 1.1445 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0661 0.2739 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0513 0.5117 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4918 -2.0401 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9551 -2.3354 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3592 1.9252 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4329 -0.3294 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 55 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 11 2 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 16 2 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 47 1 0 0 0 0
7 14 1 0 0 0 0
7 15 2 0 0 0 0
8 28 1 0 0 0 0
8 31 2 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
12 14 2 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
24 27 2 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
4.2 InChl
InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1
4.3 InChlKey
HOCBJBNQIQQQGT-LJQANCHMSA-N
4.4 Canonical SMILES
CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=C(C=C3)C4=CC=CC=N4
4.5 lsomeric SMILES
CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=C(C=C3)C4=CC=CC=N4
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
