3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-4.5005 -1.1262 0.3093 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4255 -1.6452 -1.1099 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 4.0373 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5271 1.3780 -0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 -0.1417 -0.6651 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 -2.5436 -0.4729 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1877 -3.3424 0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 -3.5739 0.6745 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 2.9090 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 2.5552 -0.5608 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0710 4.0968 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 3.7033 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0421 3.8053 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 4.3991 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0327 0.0878 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8377 -1.0284 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 -2.3157 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 -0.7315 0.2291 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2981 -1.4187 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 -0.7870 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 -1.2481 1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3703 -2.8339 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 0.1479 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4523 -1.7711 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7727 0.0971 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 -1.8218 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5003 -0.8877 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5773 3.1235 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3201 2.0318 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0603 2.3419 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4973 5.0010 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 4.5979 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 3.4050 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4926 1.5009 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 2.8409 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 3.8028 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 4.5785 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 4.6246 2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 3.5454 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 5.2644 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1137 4.7607 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9381 0.3211 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 -2.3380 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 -0.8054 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 -0.9654 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 0.9188 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9739 -2.5252 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2867 0.8242 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4070 -2.5909 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5808 -0.9279 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3661 -3.1424 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4354 -4.5870 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
5 15 2 0 0 0 0
5 19 1 0 0 0 0
6 17 1 0 0 0 0
6 19 2 0 0 0 0
7 17 1 0 0 0 0
7 22 2 0 0 0 0
8 22 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[2-amino-5-[(1S)-1-phenylethyl]sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
4.2 InChl
InChI=1S/C19H25N5OS2/c1-11(2)9-14(10-25)21-16-15-17(22-18(20)27-15)24-19(23-16)26-12(3)13-7-5-4-6-8-13/h4-8,11-12,14,25H,9-10H2,1-3H3,(H3,20,21,22,23,24)/t12-,14+/m0/s1
4.3 InChlKey
ZMQSLMZOWVGBSM-GXTWGEPZSA-N
4.4 Canonical SMILES
CC(C)CC(CO)NC1=NC(=NC2=C1SC(=N2)N)SC(C)C3=CC=CC=C3
4.5 lsomeric SMILES
C[C@@H](C1=CC=CC=C1)SC2=NC3=C(C(=N2)N[C@H](CC(C)C)CO)SC(=N3)N
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
