3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 1 0 0 0 0 0999 V2000
-7.1257 -0.8656 -1.3391 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2131 1.3594 1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3423 1.7671 -0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -0.5461 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6260 -0.0098 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2181 0.1717 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 -0.7493 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5235 -0.3760 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 -0.2090 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7704 0.3372 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1734 -0.8734 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0778 -0.2258 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5134 -0.3772 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2898 0.5126 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7263 -1.0116 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5983 -0.0690 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0530 -0.5034 -0.0260 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8041 0.6827 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2278 0.9854 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 -1.6103 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9771 -0.4940 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6001 -0.0810 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 1.0556 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 0.0874 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1407 1.2406 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 -0.6768 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5080 -1.8150 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4980 -0.2863 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5970 -1.4464 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9570 -0.3109 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 0.8668 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7850 0.2600 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7022 1.4053 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 -0.7266 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1062 -1.9560 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0746 -0.1398 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1485 -1.2933 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5499 0.7124 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5543 -0.5830 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2799 0.4452 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2261 1.5765 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6796 -2.0983 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6752 -0.8173 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6774 -1.1262 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6073 -0.0208 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8925 -0.9937 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7719 1.7375 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8425 0.6287 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7287 0.2496 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3117 2.3298 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
2 50 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-fluorohexadecanoic acid
4.2 InChl
InChI=1S/C16H31FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
4.3 InChlKey
JGRIJJOLCNCSNX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC(C(=O)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
