3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
0.0248 0.2252 0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5795 0.8392 -0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4068 -1.6614 0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 -1.4528 -0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 -0.4631 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 0.3329 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9879 0.4699 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2320 -0.5649 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3242 -0.2737 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 -0.3177 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 0.5064 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5267 0.6465 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6093 -0.1273 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 1.9022 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 2.0779 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6707 -2.1391 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 -1.1379 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 -1.0865 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4481 0.9870 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 0.9920 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9838 1.1400 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8995 1.1054 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 -1.2255 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 -1.1959 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4410 -0.8739 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3167 -0.9743 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 1.2356 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4624 1.2322 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5887 1.3406 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4516 0.0622 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 2.6988 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 0.6660 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5978 2.9730 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 -3.2197 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
2 32 1 0 0 0 0
3 10 2 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-hexyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C12H18N4/c1-2-3-4-5-7-13-11-10-6-8-14-12(10)16-9-15-11/h6,8-9H,2-5,7H2,1H3,(H2,13,14,15,16)
4.3 InChlKey
UZQHIDKPCIGMBM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCNC1=NC=NC2=C1C=CN2
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
