3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.1214 -0.6857 -0.3351 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9884 -2.7322 1.9689 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6263 1.9856 -0.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 4.2921 0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 -2.8893 -0.7323 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7191 -0.3158 -0.3776 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 3.1920 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0492 5.4838 0.3278 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1615 -0.4249 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7309 -0.5832 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4636 -1.9818 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6107 -1.5810 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9123 -3.0628 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0664 0.8992 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 0.8394 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 1.8636 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 0.0177 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 1.3861 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8379 -0.8400 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3626 -1.3823 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 -1.1240 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7688 4.3010 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4837 -2.2102 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 -1.9520 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0790 -2.4951 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5517 0.5097 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 0.1696 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8156 -0.4190 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 -2.1063 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 -2.0966 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 -1.5008 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6912 -1.5155 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0048 -3.0558 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6333 -4.0448 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6185 -3.6224 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1734 -1.1718 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 1.9875 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0774 3.3846 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 -1.1699 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 -0.7080 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 -2.1738 -2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9518 -3.1399 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 6.3757 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 5.4959 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 22 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 22 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(carbamoylamino)-5-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
4.3 InChlKey
IAYGCINLNONXHY-LBPRGKRZSA-N
4.4 Canonical SMILES
C1CC(CNC1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)NC(=O)N
4.5 lsomeric SMILES
C1C[C@@H](CNC1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)NC(=O)N
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
