3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
-8.6661 -1.5400 1.3628 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2764 -2.5365 1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3144 -0.3159 0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 3.6991 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1994 0.1915 0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0225 -0.0345 -0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 1.6187 0.3434 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 -0.2120 -1.4020 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0104 -2.2477 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1100 -3.1718 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 -3.1444 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1781 -0.7799 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1168 1.4088 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 -0.5873 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1490 2.1598 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 0.1676 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7276 2.4809 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3814 1.9045 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0934 1.4684 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4234 1.7958 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 0.8145 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3732 0.9233 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 1.2508 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5017 0.2509 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 -0.3689 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3416 -0.6144 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4754 -0.6560 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4556 -1.1936 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5785 -1.2336 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5712 -1.4980 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3001 -4.0389 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9954 -2.7769 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8588 -2.7143 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 -3.9930 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 1.5847 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1384 1.7648 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 -1.6537 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3784 -0.4666 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 -3.4925 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1663 3.2283 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4447 2.0464 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9285 -0.0121 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 -0.1998 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5261 1.5484 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 2.1328 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 0.5897 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2997 1.1832 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4712 -0.4476 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4610 -1.4028 -2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4467 -1.9475 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 12 2 0 0 0 0
4 17 2 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 24 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C22H20FN3O4/c23-16-5-6-17-18(13-16)30-19(24-17)14-1-3-15(4-2-14)20(27)25-9-11-26(12-10-25)21(28)22(29)7-8-22/h1-6,13,29H,7-12H2
4.3 InChlKey
DSTWHRGOCUOKDE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1(C(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)C4=NC5=C(O4)C=C(C=C5)F)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
