3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-2.8608 3.0469 -0.2108 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 -4.4130 -0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 4.4732 -0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8586 2.0819 0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 2.6473 0.4731 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7668 -2.0996 0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 0.2296 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 -1.0824 0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 0.1514 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4432 -0.9015 -1.1437 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5571 -0.6215 -0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 3.5456 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 2.6489 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4786 1.2883 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8967 1.3084 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0662 0.0568 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 -0.9265 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2284 -2.0248 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 -3.2493 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 -3.3716 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 -4.5304 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 -0.1199 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 2.7304 -1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3385 0.3005 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 -0.7201 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1573 -0.4487 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 2.8728 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 2.7841 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 3.9704 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1611 4.3670 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 -1.7588 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 -1.2675 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1653 -3.3683 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 -3.1000 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4898 -3.6009 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8778 -3.3552 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6164 -5.3722 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6042 -4.7664 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.6810 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7107 3.3876 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 2.9514 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9638 0.7755 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -1.0856 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9635 -1.0667 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1359 -0.2977 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 15 2 0 0 0 0
7 17 1 0 0 0 0
8 16 1 0 0 0 0
8 17 2 0 0 0 0
9 24 2 0 0 0 0
9 26 1 0 0 0 0
10 25 1 0 0 0 0
10 26 2 0 0 0 0
11 26 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 22 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 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
5-(7-methylsulfonyl-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine
4.2 InChl
InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
4.3 InChlKey
JEGHXKRHKHPBJD-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)N1CCC2=C(N=C(N=C21)N3CCOCC3)C4=CN=C(N=C4)N
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
