3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-3.4744 1.5855 0.9053 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 -0.9624 2.9173 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2586 -1.6316 -0.9082 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7742 -2.1689 -2.6428 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6318 2.4411 1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 0.4770 1.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4288 1.9988 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1840 0.2079 -1.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8425 -1.3200 -0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5203 0.9760 -0.7004 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0697 2.5930 0.8184 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 0.9500 1.7426 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 0.6545 0.9531 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3845 0.7037 -2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 0.1288 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 1.8427 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 1.9451 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 1.7939 -0.2327 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2337 0.3772 -0.5669 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1981 2.3466 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 1.6588 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6442 2.8824 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6682 0.0907 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 0.3564 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1755 -2.3626 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 -2.6551 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 -2.2673 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0877 -3.3153 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8764 -2.5397 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1269 -3.5877 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0212 -3.1998 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 0.9940 -3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7359 0.0805 -3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6100 0.3948 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4583 -0.9418 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6819 2.1268 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 2.7348 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1359 3.4224 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 1.9294 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5651 -0.3831 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 3.1480 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 2.8280 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 3.8710 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6595 2.8285 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8655 0.5134 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4007 0.4706 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2685 0.3784 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 -2.1644 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 -3.2455 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7589 -1.4731 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 -3.6248 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0186 -4.1013 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 -3.4108 -1.6066 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 10 1 0 0 0 0
1 11 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 18 1 0 0 0 0
7 21 1 0 0 0 0
8 19 1 0 0 0 0
8 47 1 0 0 0 0
9 23 1 0 0 0 0
9 50 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 24 2 0 0 0 0
13 21 2 0 0 0 0
13 24 1 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 20 2 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 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 51 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 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,3S)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
4.2 InChl
InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14+/m1/s1
4.3 InChlKey
QZECRCLSIGFCIO-RISCZKNCSA-N
4.4 Canonical SMILES
CC(C(CO)O)OC1=NC(=NC(=C1)NS(=O)(=O)N2CCC2)SCC3=C(C(=CC=C3)F)F
4.5 lsomeric SMILES
C[C@H]([C@H](CO)O)OC1=NC(=NC(=C1)NS(=O)(=O)N2CCC2)SCC3=C(C(=CC=C3)F)F
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
