3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-1.2588 -4.4978 -0.1325 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 2.4226 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7256 0.5538 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0509 0.4289 0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 0.6845 0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4038 -1.0562 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 -1.9171 -0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 -2.7839 -0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0276 1.4290 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 0.2152 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1475 -0.6388 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4335 1.2146 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2167 -0.4253 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7127 2.7068 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 1.5576 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 0.2562 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 -1.4930 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4367 2.1858 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 2.0538 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 -2.8969 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 1.0198 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0138 1.6703 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 -0.4032 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0155 -0.3044 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1361 3.1999 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8020 3.4114 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9986 1.4120 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4065 2.0433 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6994 1.6457 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4963 1.6234 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 2.8030 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3082 2.8498 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5529 2.6592 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 1.3967 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3276 2.7216 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 1.2362 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
5 29 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 11 2 0 0 0 0
7 20 1 0 0 0 0
8 17 1 0 0 0 0
8 20 2 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 17 2 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol
4.2 InChl
InChI=1S/C12H16ClN5O2/c1-12(2,19)10-14-7-8(15-10)16-11(13)17-9(7)18-3-5-20-6-4-18/h19H,3-6H2,1-2H3,(H,14,15,16,17)
4.3 InChlKey
GTRZYZYMRVTUTC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=NC2=C(N1)C(=NC(=N2)Cl)N3CCOCC3)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
