3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
2.2000 0.5824 -1.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1846 -0.2877 0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4452 1.7299 0.6470 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 -1.7288 -0.5188 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6078 1.2870 0.3380 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3211 -1.0006 -0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 -1.2682 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1890 -0.7227 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 -0.5305 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8196 0.1815 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 0.4415 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 0.6764 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 -1.1323 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 0.1898 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 0.2669 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0876 -0.6375 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7752 1.6465 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7322 2.1942 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 -1.8879 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8007 -1.5772 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6374 -2.1745 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0826 0.6303 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3438 -1.8345 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7033 0.6429 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5809 -0.9560 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6109 2.2489 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 1.2043 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1878 2.5651 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7563 1.9350 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9600 3.1974 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6480 -2.8610 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 1.2096 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 32 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 9 2 0 0 0 0
4 19 1 0 0 0 0
5 14 1 0 0 0 0
5 18 2 0 0 0 0
6 14 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-6-[(7H-purin-6-ylamino)methyl]phenol
4.2 InChl
InChI=1S/C13H13N5O/c1-8-3-2-4-9(11(8)19)5-14-12-10-13(16-6-15-10)18-7-17-12/h2-4,6-7,19H,5H2,1H3,(H2,14,15,16,17,18)
4.3 InChlKey
LYHDZSQXAKLVHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)CNC2=NC=NC3=C2NC=N3)O
4.5 lsomeric SMILES
-
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
