3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-6.1858 -0.6792 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 -0.8753 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9964 1.2532 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 3.1452 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 2.8861 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0224 -1.7394 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 0.4942 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5628 -1.3105 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 -3.2156 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8728 -1.4676 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9459 -1.5465 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5726 0.9455 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2591 -0.2034 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 -0.3183 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 2.3270 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -0.3732 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3850 -0.3749 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 2.5654 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 -0.4848 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7753 -0.4864 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 -0.5414 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2823 -2.3544 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -3.4761 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4417 -3.8824 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9816 -3.4690 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3410 -0.4785 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 -1.5385 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 -2.2012 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 -0.5454 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7731 -2.2657 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 -1.6860 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 -0.3294 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8585 -0.3323 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 3.2483 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 2.3055 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 3.8929 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3034 -0.5263 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3040 -0.5292 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 7 2 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 18 2 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-tert-butyl-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C16H17ClN4/c1-16(2,3)21-8-12(10-4-6-11(17)7-5-10)13-14(18)19-9-20-15(13)21/h4-9H,1-3H3,(H2,18,19,20)
4.3 InChlKey
CYTZASCNUGMIJP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)N1C=C(C2=C(N=CN=C21)N)C3=CC=C(C=C3)Cl
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
