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
0.5586 -3.3985 -0.0305 S 0 0 0 0 0 0 0 0 0 0 0 0
7.7688 1.7838 0.0791 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 1.0426 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5236 1.8603 0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0928 -1.2734 -0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2948 -0.9584 -0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3076 -0.3580 0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 -2.1744 0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8558 2.4239 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7881 3.8560 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4653 2.3633 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2671 0.5003 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7328 -1.2603 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 0.1029 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3990 -1.7875 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 -1.6983 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4136 0.1334 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 0.5675 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 -3.1414 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 -2.2250 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9694 -1.6614 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 0.7525 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4470 0.7934 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8675 1.1633 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7793 1.2042 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4896 1.3891 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4880 1.8583 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7753 2.4670 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7882 4.2985 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3457 3.8888 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1739 4.4873 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4656 2.8093 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5619 1.3330 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 2.9066 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 0.8242 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 -3.9814 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1981 -2.9218 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 -2.7626 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 -1.7498 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 -2.3731 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0599 0.5789 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 0.6518 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4209 1.3074 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2641 1.3799 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 26 1 0 0 0 0
3 17 2 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 28 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
6 15 1 0 0 0 0
6 16 2 0 0 0 0
7 12 2 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
17 18 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
4.2 InChl
InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)
4.3 InChlKey
WIVGIKIKQHUFOD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NC1=NC=NC(=C1)C2=CSC(=N2)N(C)C(=O)C3=CC=C(C=C3)F
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
