3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 1 0 0 0 0 0999 V2000
-0.0088 -0.0204 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 -1.6086 -0.6086 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4800 1.1421 0.2703 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 -1.1045 -0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -0.9162 -0.3220 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3922 -1.8314 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4158 -1.0980 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3933 -0.1592 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1391 -0.2699 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 0.5952 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 0.3775 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 -0.3674 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0867 1.2415 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 0.5490 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8306 1.1340 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6421 0.1115 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 1.8914 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7377 2.2299 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 -1.8963 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 -1.5031 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 -2.1211 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 -2.7596 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0758 -1.8029 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9168 -0.4508 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2167 0.9012 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2787 0.6868 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 0.3038 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4716 1.8379 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 1.6490 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 2.5462 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4895 1.1060 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2235 3.1471 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1999 -2.8989 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 12 2 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
3 31 1 0 0 0 0
4 16 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C15H14N4/c1-2-4-11-10(3-1)5-6-13(11)19-15-12-7-8-16-14(12)17-9-18-15/h1-4,7-9,13H,5-6H2,(H2,16,17,18,19)/t13-/m0/s1
4.3 InChlKey
UVNSDOGOYDQGLY-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1CC2=CC=CC=C2C1NC3=NC=NC4=C3C=CN4
4.5 lsomeric SMILES
C1CC2=CC=CC=C2[C@H]1NC3=NC=NC4=C3C=CN4
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
