3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-5.7785 -2.8887 -0.0731 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 -2.3725 -0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7426 -1.0898 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 1.2579 0.2576 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 4.0100 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8661 -0.0298 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -0.0262 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3611 -1.2100 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4683 -1.4098 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 -2.5173 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 -0.0348 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 1.6517 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 0.6698 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1634 2.9987 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8173 1.0348 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 3.3638 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 2.3818 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 0.0165 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0313 0.2382 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6495 -1.1868 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0224 -0.7430 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6406 -2.1681 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 -1.9462 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 0.8876 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 0.6958 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5362 0.2880 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 -1.3257 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 -0.9947 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 -1.7277 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0378 -1.3922 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8769 -3.2884 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 -2.8960 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5459 2.0142 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2382 -0.3813 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 4.4102 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2014 2.7150 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8666 4.9793 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1314 3.7929 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2154 1.1462 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 -1.3928 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9436 -0.5740 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 -3.1022 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 11 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-amino-5-(4-fluorophenyl)phenyl]oxane-4-carboxamide
4.2 InChl
InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)
4.3 InChlKey
ZFCDNONWGMYBHA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1C(=O)NC2=C(C=CC(=C2)C3=CC=C(C=C3)F)N
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
