3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
8.3844 1.6816 0.5621 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9698 1.7417 -1.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7769 -2.1181 -0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3054 -0.7199 1.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1009 3.7167 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3438 -2.4306 0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8616 0.9193 -1.1830 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2660 -1.0931 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0284 -0.5308 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8281 -1.9804 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 -1.6472 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 -3.0441 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3190 -3.4554 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -0.0145 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 -3.8388 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5722 0.1604 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9167 -2.6362 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9887 1.2867 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4696 -0.4782 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 1.8459 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7583 0.0582 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1433 1.1988 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 -0.7690 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -0.0717 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 -0.0937 -1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5075 1.9763 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5274 1.3011 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2431 1.2789 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7692 3.4438 -0.5172 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7836 4.2463 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5835 0.0660 3.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7844 -1.7451 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 0.0124 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 0.1957 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 -1.3684 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7029 -2.4697 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 -2.2921 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 -1.1788 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 -3.6076 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 -3.7504 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8330 -4.3449 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 -3.0836 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 -4.5890 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 -4.3064 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 -1.8997 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5294 -2.9615 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1860 -1.3639 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5483 2.7293 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 -0.4210 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 -0.6019 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7504 1.8863 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2313 1.7894 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 3.8073 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 4.0359 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 5.3196 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 4.0413 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2385 4.6775 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 0.8238 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5905 0.4956 3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5580 -0.6099 4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
4 31 1 0 0 0 0
5 29 1 0 0 0 0
5 57 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol
4.2 InChl
InChI=1S/C24H29FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3
4.3 InChlKey
SBKZGLWZGZQVHA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC)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
