3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-4.7751 3.1355 0.8215 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7201 -2.8440 0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4453 -2.0570 -0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 0.6126 0.0722 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.0167 -2.2633 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8327 -0.8156 0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4809 -0.7433 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5787 -0.8772 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -1.1841 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 -2.1343 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9292 -2.4202 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7181 -1.6302 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 0.5650 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 -3.4028 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4422 1.8274 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 -3.5165 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 3.0512 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 1.9188 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5124 -2.2550 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 4.2719 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 3.1396 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 4.3162 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7776 -0.7606 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7570 0.2012 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1314 -0.4218 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0945 1.5204 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 0.8975 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4507 1.8687 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9177 -0.0139 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -0.8907 2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5892 -1.3970 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 -0.3854 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 -3.0243 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 -2.0540 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 -2.5162 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 -3.3194 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 0.8973 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8867 1.1150 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7751 -1.1696 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 -3.2815 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -4.3407 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4156 -4.3484 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0878 -3.7960 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2459 3.0723 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 1.0435 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8276 -1.4083 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 -2.3926 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1004 5.1884 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6937 3.1747 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6324 5.2666 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 -0.0335 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 -1.1751 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0866 2.2760 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 1.1689 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 46 1 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
22 50 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
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
4.2 InChl
InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)
4.3 InChlKey
FJUKDAZEABGEIH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCOC4=CC=C(C=C4)F
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
