3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
8.5051 1.5057 0.1946 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8185 2.1440 -0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 -2.0919 -0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 -0.7197 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 3.9747 -1.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -2.2950 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7186 1.3005 -0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 -1.0276 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 -0.7538 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 -1.4757 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2864 -1.9457 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6197 -2.6416 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3095 -3.3976 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 0.1397 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0743 -3.6782 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6021 0.1709 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9407 1.4677 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8489 -2.4535 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6122 -0.7098 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 1.9752 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9297 -0.2320 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2335 1.0860 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0949 -0.7606 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8527 -0.0805 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -0.1029 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 1.2742 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 1.2515 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7301 1.9400 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0613 3.3525 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2105 -1.3278 2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8012 4.1114 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8855 -1.8761 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 -0.5402 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 0.1389 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 -0.6397 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 -1.7760 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 -1.6721 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8444 -2.8020 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1932 -3.5325 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 -2.8498 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 -3.1512 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 -4.3104 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 -4.0755 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 -4.4747 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 -2.7098 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1733 -1.6245 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3927 -1.7353 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4624 2.9973 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7280 -0.8978 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8514 -0.6296 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9688 1.7787 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 1.7478 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 -2.0961 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8640 -0.5740 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 -1.8016 3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7330 4.1091 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3848 3.6773 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1175 5.1520 1.0847 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 17 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 29 2 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 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 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 26 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 31 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 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]ethanone
4.2 InChl
InChI=1S/C24H27FN2O4/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/h4-7,14-15,17H,3,8-13H2,1-2H3
4.3 InChlKey
XMXHEBAFVSFQEX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC
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
