3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
2.9184 0.3959 0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4444 2.6842 0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 0.2038 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 -4.9645 -0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 3.2236 -0.6136 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 2.6585 -0.2360 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1526 3.2446 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 1.2210 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 3.7337 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 -1.1571 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 0.0283 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4867 -1.5356 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7199 -0.9326 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3085 3.6947 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3770 -0.7683 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 -0.3948 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3048 -2.8905 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7711 -1.6846 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5974 4.2430 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3559 -3.6427 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 -3.0396 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 -0.3894 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3163 -0.7913 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1776 -0.7806 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6183 -1.1826 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0489 -1.1771 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7896 3.2904 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 4.2731 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 2.6904 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 0.8898 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5286 1.1489 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 3.7789 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 3.1252 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 4.7649 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3892 -1.9204 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 -1.6047 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 0.7922 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0278 0.5150 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 2.6714 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0445 4.2946 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3564 -3.3815 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7451 -1.2397 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2663 2.3405 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 3.6490 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 5.2812 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3991 4.2136 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4129 -3.6213 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -0.0834 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9917 -0.8011 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5129 -0.7767 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2967 -1.4918 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0625 -1.4819 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -5.2150 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 6 1 0 0 0 0
2 43 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 53 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
4.2 InChl
InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3
4.3 InChlKey
LUTWDNUXHDYZRA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNCC(COC1=C(C=C(C=C1)O)C(=O)CCC2=CC=CC=C2)O
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
