3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
3.6812 -1.9259 -0.2638 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4882 0.9959 -0.2921 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 -3.4005 -0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 -1.1998 -0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -1.1320 -0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 -2.7788 1.3453 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 3.3446 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3254 2.0603 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 3.8718 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 3.1651 -2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4576 -0.2787 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 -3.1568 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2975 -2.4778 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 -2.4110 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2794 -0.5289 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 -0.7342 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 0.6122 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5304 -3.0811 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2205 -1.8092 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 1.0346 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7870 1.4903 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4448 2.3354 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 2.7909 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 3.2135 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8110 4.1073 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 2.2886 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 1.7593 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6940 4.8521 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3768 3.9921 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 3.2067 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 2.8049 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 4.1191 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0672 2.4519 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 1.1586 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -2.5667 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2843 -4.1177 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 -4.3091 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 0.1899 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8049 -4.1107 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8295 -2.1002 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9374 0.4117 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7445 1.1839 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4785 2.6674 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 3.4748 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 4.2267 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 11 2 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 16 2 0 0 0 0
6 14 2 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 2 0 0 0 0
15 19 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-(2-methylpropyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C18H21N5S/c1-13(2)10-20-16-8-9-19-18(23-16)21-11-15-12-24-17(22-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,19,20,21,23)
4.3 InChlKey
DGRJOOOHPBSAHD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CNC1=NC(=NC=C1)NCC2=CSC(=N2)C3=CC=CC=C3
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
