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
-2.3462 -2.5940 -1.1024 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1410 2.1099 -2.4298 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 3.3418 -1.3008 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8307 2.3810 0.5774 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9822 -3.8396 -1.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -1.3370 -1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5860 -0.3271 2.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5696 -0.5683 -0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4192 -2.4739 0.6099 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 -2.7679 -1.3323 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 -0.4533 0.2442 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 -0.4784 -1.7985 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 0.7000 -1.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9927 -3.1187 2.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9334 -3.5463 1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7035 -2.4399 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0885 0.7180 0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1597 -1.5918 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5321 0.3079 0.7313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0498 -0.4496 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 -1.6373 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4854 1.6207 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1489 -0.6244 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4537 0.6153 -1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2901 3.2219 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2479 2.6948 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 2.7853 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 2.1146 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 2.2957 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 1.6249 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0193 1.7156 1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5416 -3.9300 3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 -2.4198 3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 -3.4058 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0738 -4.5528 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4910 -3.0417 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0644 -1.4250 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 -3.6355 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 1.2738 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1472 1.2118 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 -1.2074 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 -2.5493 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2953 1.0756 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 2.0520 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1571 2.4559 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8766 -0.3102 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8428 -1.6644 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1005 -1.1668 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9212 -1.1674 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7024 3.3887 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 4.2000 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 2.0393 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 1.1724 3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7090 1.3328 2.6960 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-[[(2S,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-/m0/s1
4.3 InChlKey
QVKPEMXUBULFBM-FZMZJTMJSA-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
