3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
4.1914 -0.0470 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 1.7636 -1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 2.4064 -0.7222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 1.0221 0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5380 0.0536 -0.4565 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8650 -0.3669 -0.8270 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4480 -0.9641 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2219 -1.4879 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 -1.3165 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9795 -1.8816 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 1.4272 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9296 0.2875 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1611 -2.4558 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4633 -2.2845 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -1.0816 -2.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3382 -0.7248 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2817 -2.8542 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 1.7323 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7290 1.9864 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1099 2.2055 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3102 2.0587 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 0.5215 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 -0.0158 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 -2.1890 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 -2.2768 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 -2.4095 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 -2.9107 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 -2.6075 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2765 -1.5917 -2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0262 -1.3447 -3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9888 -0.0029 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -1.1875 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4465 0.3563 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0938 -0.8961 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 -3.6085 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 2.0298 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8645 2.4431 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1781 2.1286 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2020 0.1740 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1852 0.1880 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2225 1.6136 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 18 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[N-(furan-2-carbonyl)-2,6-dimethylanilino]propanoate
4.2 InChl
InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3
4.3 InChlKey
CIEXPHRYOLIQQD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2
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
