3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-2.5007 -4.1607 -1.8678 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 -1.9508 0.2293 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8519 2.7628 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0108 0.3424 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 -0.6886 0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6354 3.0011 -0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 0.5952 0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 0.1603 1.4945 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 -3.1861 0.2985 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4590 -3.5604 -1.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8691 -4.2963 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2482 3.1257 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 1.5002 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9605 1.6697 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 -0.7008 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 0.5169 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 -4.5026 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3972 -3.9507 2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 3.6292 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6197 3.8361 -1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 3.9766 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 -0.5586 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 -0.1501 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1752 0.2740 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 -0.1888 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 0.6413 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 0.3427 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1404 0.5672 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5774 0.9531 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1328 -3.0465 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 -2.6605 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 -4.4901 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 -5.2308 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7496 -1.9899 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8283 2.1961 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 -5.4682 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0958 -4.7125 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 -4.0691 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5752 -3.7271 2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0726 -3.0902 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 -4.7984 2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9169 4.7019 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 4.7995 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6978 4.0238 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3493 3.2247 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 4.9454 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3713 3.4659 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7110 4.1673 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 1.5231 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 -1.2355 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8360 -1.1367 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1401 -4.3634 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7688 -0.5084 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 0.9764 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 -0.6407 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 1.0638 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1455 0.6658 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7161 1.9978 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9325 0.8440 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1956 0.3148 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 52 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
2 34 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 13 2 0 0 0 0
4 15 1 0 0 0 0
5 15 2 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 19 2 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
7 49 1 0 0 0 0
8 25 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 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
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-3-[[6-[(4,6-dimethylpyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
4.2 InChl
InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1
4.3 InChlKey
DLPIYBKBHMZCJI-WBVHZDCISA-N
4.4 Canonical SMILES
CCC(C(C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=C(C=C3C)C
4.5 lsomeric SMILES
CC[C@@H]([C@@H](C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=C(C=C3C)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
