3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
3.7475 0.4835 -0.2729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1352 1.8221 0.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7723 -0.2969 -0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 0.3043 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 -0.9696 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 1.1638 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -0.8139 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 0.7018 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -2.2255 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 2.6058 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5943 -1.7440 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1654 -0.2344 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7976 0.9320 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9259 -1.3383 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1903 0.9944 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3187 -1.2758 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9509 -0.1095 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 -2.6916 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0935 -2.9501 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6049 -2.0703 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6314 2.8794 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 2.9047 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4977 3.1817 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8474 -2.0238 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3555 -2.6562 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4817 -1.2962 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 -1.1625 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2845 1.8290 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4468 -2.2540 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 1.9020 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9111 -2.1354 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0353 -0.0608 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 2 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4,5-trimethyl-N-phenylfuran-3-carboxamide
4.2 InChl
InChI=1S/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)
4.3 InChlKey
ZWJNEYVWPYIKMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(OC(=C1C(=O)NC2=CC=CC=C2)C)C
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
