3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
0.0779 -4.2993 1.7188 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9893 -2.7485 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7385 -1.6801 -1.7389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 0.0762 0.4073 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 2.3706 0.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6298 3.9637 0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6317 3.2929 -0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 -0.5810 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4687 0.3641 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 1.6414 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0014 -0.5557 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 1.4282 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7571 -0.8336 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8496 0.0211 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 2.9687 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3996 -2.0099 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1356 -1.4435 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 -0.1527 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6977 -0.1393 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 -2.6811 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 3.6078 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6808 -0.4866 -1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0374 -0.4733 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 -0.6470 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9616 -1.0029 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 -1.4836 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 0.0983 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 0.0969 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 -1.4935 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0578 -2.3963 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7753 -0.7639 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 -0.0316 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -0.0056 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 -2.0807 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 -2.7900 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 4.4283 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 -0.6209 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6879 -0.5969 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8954 4.2682 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 2.5780 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0808 -2.0908 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5932 -0.5874 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3328 -0.6009 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6137 -2.0685 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 17 1 0 0 0 0
3 44 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 12 2 0 0 0 0
5 21 1 0 0 0 0
6 15 1 0 0 0 0
6 21 2 0 0 0 0
7 15 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloroethanone
4.2 InChl
InChI=1S/C18H19ClN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
4.3 InChlKey
PELFTNQHGSITLB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=C(N(C3=NC=NC(=C23)N)CCCO)C(=O)CCl
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
