3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 0 0 0 0 0 0999 V2000
-0.8996 4.9474 0.4497 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8252 -2.2499 -0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8911 -1.5677 0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0963 -1.3761 2.1545 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 -0.1276 -1.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7495 -1.1271 -2.1375 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -0.0927 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 -0.1976 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 -1.2084 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1762 -0.2637 2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7134 -1.2402 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 1.0586 -1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1251 -1.4564 3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 -1.2436 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5556 2.0957 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2131 -2.1736 -2.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 3.0762 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1847 2.0786 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4558 -2.0121 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 4.0396 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6447 3.0419 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 4.0224 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 -2.6096 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -1.2653 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3336 0.0121 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 -1.7132 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6927 -2.4601 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6820 -1.1158 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6353 -0.3628 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3228 0.2304 2.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1922 1.2603 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1705 0.8625 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4214 0.6674 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4270 -1.0801 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1822 -2.1964 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1400 -1.0587 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7122 -0.3992 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7152 0.6927 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3779 -2.0919 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3273 -0.3313 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 0.8090 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 1.4806 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6683 -1.6078 4.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 -0.5521 3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7822 -2.3155 3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 -0.3304 -2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 -3.1525 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4571 -2.1373 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 3.1051 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 1.3488 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 4.8034 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7114 3.0321 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 -3.1982 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 -0.7984 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9833 -0.8203 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7519 -2.9282 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5036 -0.5511 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3813 -0.5245 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9876 0.4762 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7470 -0.6794 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6175 1.0308 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8330 0.5061 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5822 2.1237 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7227 1.5134 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9420 1.0999 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 14 2 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 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 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
18 21 2 0 0 0 0
18 50 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
24 28 2 0 0 0 0
24 54 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
4.2 InChl
InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
4.3 InChlKey
RKEWSXXUOLRFBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C
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
