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
3.8390 0.0841 0.7860 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 -1.3645 -0.5426 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3794 -2.1556 0.1792 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 -2.2387 1.8512 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 1.6071 -0.3292 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0454 -2.3640 0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8072 -0.4965 -1.5468 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5229 -1.7557 -0.4655 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 -2.1247 -1.1691 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 2.8034 -0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 4.5176 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 5.0634 -0.8557 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6739 -2.5861 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6138 -1.5239 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 -2.7277 2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 -3.9450 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0821 -2.2583 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8046 -0.5810 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3589 0.5231 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 -0.5445 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 -1.3454 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9032 1.8899 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -1.3066 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4201 0.2954 -2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8537 -0.4669 -2.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 0.3342 -3.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6978 2.2085 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 -0.3378 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8429 -0.9112 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7271 1.0446 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 3.5515 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 4.0796 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 -0.1022 2.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1996 1.8537 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 1.2802 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8272 -2.9363 2.5567 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2021 -1.8235 2.5690 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4727 -3.5532 2.3618 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1762 -3.8894 -1.1289 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2832 -4.2698 0.3509 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9834 -4.7288 0.2042 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7925 -3.0650 0.2339 H 1 0 0 0 0 0 0 0 0 0 0 0
6.4868 -1.3399 0.4589 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0541 -2.1143 -1.0669 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2417 0.9202 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 -2.9996 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 -0.4352 -3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8930 0.9836 -3.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0378 1.4648 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 3.8988 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 -0.5489 3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3375 2.9300 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0812 1.9104 3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9026 6.0357 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 4.7836 -1.2793 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
M ISO 8 36 2 37 2 38 2 39 2 40 2 41 2 42 2 43 2
M ISO 1 44 2
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-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)/i1D3,2D3,3D3
4.3 InChlKey
BFSMGDJOXZAERB-GQALSZNTSA-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
[2H]C([2H])([2H])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)(C([2H])([2H])[2H])C([2H])([2H])[2H]
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
