3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
2.1238 2.3748 1.2087 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1561 1.5371 -1.6963 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 3.2717 1.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 1.6199 2.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 -4.0245 -0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7918 -3.2564 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 -3.0037 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 1.3216 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 -0.9927 -0.4119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0580 -0.3680 0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2599 -1.1191 1.2793 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 3.9057 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 3.3029 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0650 2.8454 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1733 2.0221 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2897 -0.0549 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9928 -2.3587 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 -1.6957 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6502 -0.5624 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5747 -2.6991 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 -2.0206 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6329 -1.2238 1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 -0.4878 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8715 0.8530 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 -1.1443 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7445 1.5371 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0193 -0.4602 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3184 0.8804 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2784 4.6242 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7079 4.4657 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0745 2.6270 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 4.0901 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 2.1815 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4613 3.3392 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5251 1.3116 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 2.6478 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 -0.4297 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3525 -1.3438 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9137 0.3522 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 -0.3313 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6850 -0.8182 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9143 -2.2816 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 -4.5451 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 1.3762 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 -2.1890 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 2.5811 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4666 -0.9711 -1.9737 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 8 1 0 0 0 0
1 13 1 0 0 0 0
2 28 1 0 0 0 0
5 20 1 0 0 0 0
5 43 1 0 0 0 0
6 17 2 0 0 0 0
7 21 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
4.2 InChl
InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)
4.3 InChlKey
VNIWZCGZPBJWBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=O)C(=C(N=C1N2CCCCS2(=O)=O)C(=O)NCC3=CC=C(C=C3)F)O
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
