3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-2.5359 -4.7839 -1.1486 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 3.0887 -1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5439 0.4129 2.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9826 1.2627 -1.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6185 0.4070 0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8592 1.4030 0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 1.9574 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 1.3092 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0781 3.2732 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 2.6487 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0885 0.8677 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 -0.1862 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 0.8375 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5311 -0.0274 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6321 -1.4058 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 0.5476 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 -0.4605 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 0.6963 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 -2.4627 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 -1.4532 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 0.2669 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -0.3117 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 -3.6110 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 -2.6015 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 -3.6805 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3244 0.3853 -2.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1757 1.6201 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6073 1.2196 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2895 2.1059 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 0.9826 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 0.5441 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 4.0467 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7927 3.6345 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0398 2.5504 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7125 3.4134 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1127 1.7339 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 0.8851 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 -0.9119 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 -2.4201 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9188 -0.6242 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 -0.6492 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6148 -4.4512 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0709 -2.6567 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 -0.1318 -3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 -0.3431 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 0.9842 -3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9660 1.7247 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7797 2.4815 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2593 1.5839 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 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 18 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 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
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
4.2 InChl
InChI=1S/C21H22FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
4.3 InChlKey
BKBSMMUEEAWFRX-NBVRZTHBSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)F)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)F)OC
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
