3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
4.5384 -0.2266 1.6996 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 -2.3911 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 0.8986 -1.8340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 1.8954 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 -1.1693 -0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3802 -0.5016 -0.0921 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 1.3796 -0.8895 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5202 -0.1106 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -1.5309 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6670 0.3040 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 -1.9991 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 1.7057 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3919 2.0947 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 -1.4292 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 0.6031 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 -0.7344 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5331 0.0247 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 1.1870 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6949 0.6024 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8557 -0.0605 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 -1.5692 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 -2.2273 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3278 0.2604 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 -0.4197 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2863 -1.9732 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 -3.0342 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4042 2.4396 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5087 1.7656 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7110 -0.3674 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2282 1.4044 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1191 2.0804 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7334 3.1037 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -1.5852 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 2.1719 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
4.2 InChl
InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
4.3 InChlKey
AOCCBINRVIKJHY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F
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
