3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-3.1869 -1.9122 -0.7409 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 1.3887 -2.8080 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 3.7924 -1.6226 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3253 3.7642 0.4851 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2979 -2.8285 -0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1770 -0.6332 -1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9311 -0.6796 2.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1734 1.9357 1.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 -1.6277 0.9435 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -2.7718 -1.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 -2.0767 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5962 -0.8488 -1.8462 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7363 -0.4845 -1.3624 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5456 -1.8202 3.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0715 -1.0171 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8657 -2.7208 1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 -1.3301 -0.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5200 -2.0066 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1423 -0.1773 0.8612 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7411 -1.6535 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6325 -2.4641 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3204 -2.2901 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 0.6523 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 -0.1480 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9635 2.5848 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 2.5738 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 3.1879 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3669 1.9479 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1272 3.1763 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 1.9363 1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 2.5505 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 -1.2658 3.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3052 -2.3005 3.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9855 0.0688 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0800 -1.2917 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4334 -3.6182 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8248 -2.9820 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 -3.7036 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 -0.9178 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 0.4822 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 -2.7686 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6594 -3.3996 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2855 -2.7282 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2869 -1.7917 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2867 -3.1192 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 0.8132 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 0.1784 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 0.0829 2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0099 2.4305 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9866 2.3773 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 3.5851 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 1.4706 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2382 1.4486 2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 2.5400 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 27 1 0 0 0 0
4 29 1 0 0 0 0
7 19 1 0 0 0 0
7 48 1 0 0 0 0
8 23 1 0 0 0 0
8 49 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 41 1 0 0 0 0
12 18 2 0 0 0 0
12 24 1 0 0 0 0
13 20 1 0 0 0 0
13 24 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R,3R)-3,4-dihydroxybutan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide
4.2 InChl
InChI=1S/C18H23F2N5O4S2/c1-11(14(27)9-26)21-15-8-16(24-31(28,29)25-6-3-7-25)23-18(22-15)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,26-27H,3,6-7,9-10H2,1H3,(H2,21,22,23,24)/t11-,14+/m1/s1
4.3 InChlKey
QVKPEMXUBULFBM-RISCZKNCSA-N
4.4 Canonical SMILES
CC(C(CO)O)NC1=CC(=NC(=N1)SCC2=C(C(=CC=C2)F)F)NS(=O)(=O)N3CCC3
4.5 lsomeric SMILES
C[C@H]([C@H](CO)O)NC1=CC(=NC(=N1)SCC2=C(C(=CC=C2)F)F)NS(=O)(=O)N3CCC3
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
