3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
6.1811 -1.5900 0.0244 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 -4.9415 -0.0126 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5448 -2.4290 -1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6786 -1.8759 1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 3.0042 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8061 1.1530 -0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2212 1.4992 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4554 0.9266 0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 1.9235 0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9464 0.1401 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6139 0.0933 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3987 -1.5126 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9102 1.0829 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 -0.3503 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 1.9344 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2456 1.7134 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 1.1115 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3639 2.0977 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 0.9152 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 1.2912 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 1.3352 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5777 1.6020 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 0.0404 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0685 2.1742 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9855 -1.2474 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1813 3.6335 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2992 -1.7081 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 -2.0348 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6766 -2.9560 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4265 -3.2827 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 -3.7432 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7008 0.1815 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3257 0.2529 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0403 -1.4056 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0462 -2.4678 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2038 0.9309 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1996 2.1018 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8415 -0.3473 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2913 -0.4613 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3699 0.7913 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7153 2.5719 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 0.4466 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 2.6846 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 1.1005 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 4.1321 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2135 3.9708 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8495 3.9605 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2456 -1.1150 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5761 -1.6913 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1438 -3.3159 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 -3.8956 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 31 1 0 0 0 0
5 15 2 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 18 1 0 0 0 0
9 21 2 0 0 0 0
10 23 2 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
4.2 InChl
InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
4.3 InChlKey
VCGRFBXVSFAGGA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C2=CC=C(C=C2)F)COC3=NC=C(C=C3)C(=O)N4CCS(=O)(=O)CC4
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
