3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
3.8392 -0.0845 -0.7849 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 1.3647 0.5414 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 2.1565 -0.1792 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 2.2386 -1.8522 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4033 -1.6074 0.3301 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 2.3643 -0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8082 0.4968 1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5231 1.7559 0.4656 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 2.1245 1.1680 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 -2.8042 0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1709 -4.5169 -0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1733 -5.0649 0.8548 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6745 2.5855 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6142 1.5237 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2568 3.9447 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8022 2.7267 -2.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0825 2.2577 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8045 0.5813 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3588 -0.5231 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 0.5453 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 1.3457 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9029 -1.8898 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 1.3064 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 -0.2944 2.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8546 0.4667 2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7870 -0.3334 3.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 -2.2072 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 0.3378 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 0.9113 -1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7258 -1.0450 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 -3.5500 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 -4.0801 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 0.1019 -2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1955 -1.8543 -1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4891 -1.2808 -2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 4.7283 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 4.2696 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1767 3.8895 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4741 3.5520 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2033 1.8223 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8285 2.9354 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7931 3.0642 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0542 2.1140 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4873 1.3391 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2416 -0.9188 2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5345 2.9995 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7802 0.4347 3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 -0.9826 3.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 -1.4628 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5460 -3.8966 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7621 0.5486 -3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 -2.9308 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 -1.9112 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 -6.0369 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0471 -4.7859 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 21 1 0 0 0 0
4 29 1 0 0 0 0
5 30 1 0 0 0 0
8 14 2 0 0 0 0
8 18 1 0 0 0 0
9 23 1 0 0 0 0
9 46 1 0 0 0 0
10 22 2 0 0 0 0
10 32 1 0 0 0 0
11 31 1 0 0 0 0
11 32 2 0 0 0 0
12 32 1 0 0 0 0
12 54 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 31 2 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
30 34 2 0 0 0 0
31 50 1 0 0 0 0
33 35 2 0 0 0 0
33 51 1 0 0 0 0
34 35 1 0 0 0 0
34 52 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
4.2 InChl
InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
4.3 InChlKey
BFSMGDJOXZAERB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)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
