3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
1.5804 -3.9517 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -2.6507 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6294 -0.0003 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -2.1330 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 3.2594 0.6444 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0583 -3.3346 -0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 -0.0506 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6675 0.2651 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4785 -1.3488 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8470 -0.9296 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 -2.5017 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0143 1.1137 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2951 -2.9288 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8838 1.5628 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9162 1.7363 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1145 -2.5200 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6717 2.6295 1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6579 2.7952 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6490 -1.3197 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -1.4524 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1559 -0.5938 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 0.8774 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4190 2.2349 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9842 0.4156 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 3.1306 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0467 1.3114 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0196 2.7486 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2737 -1.0338 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7952 2.6688 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4372 -0.2359 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 0.5176 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 1.1386 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5369 -1.6158 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 -1.2073 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0841 -1.1447 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7838 -0.6948 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7977 -3.3955 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 -2.7485 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1934 1.1075 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0458 1.4146 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 3.0178 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3751 3.3147 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 -0.4819 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 0.1901 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9550 -1.1894 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3014 4.1906 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0756 0.9664 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 3.8249 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3726 2.2658 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6131 2.5734 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2822 -1.1839 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2004 -1.5779 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5803 -1.4759 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6225 3.3660 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
3 22 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 17 2 0 0 0 0
5 18 1 0 0 0 0
6 16 2 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
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 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 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 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
4.2 InChl
InChI=1S/C23H25N3O3/c1-16-4-3-5-17(2)22(16)28-15-20-14-21(25-29-20)23(27)26-12-8-19(9-13-26)18-6-10-24-11-7-18/h3-7,10-11,14,19H,8-9,12-13,15H2,1-2H3
4.3 InChlKey
WNSNPYIHDMIFOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)OCC2=CC(=NO2)C(=O)N3CCC(CC3)C4=CC=NC=C4
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
