3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
7.0698 -0.9923 0.7695 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3961 0.9739 -1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8267 0.3409 2.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 1.4471 0.4523 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 1.0053 0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7627 -1.0447 -1.5092 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 -0.9325 0.8736 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4998 2.4263 -1.1622 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5824 2.7690 0.9307 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0325 3.8244 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5112 3.8407 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 1.3918 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 2.0188 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9356 3.1471 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3834 0.3240 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0884 -0.9999 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 -1.7288 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -1.5282 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 0.4624 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 -2.7853 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 -2.9861 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 -3.5143 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 -1.2053 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1976 -0.5627 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 -3.3506 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3922 -1.0630 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2249 0.4934 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 -0.5304 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0098 -0.5566 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3412 -0.4477 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8520 -0.2369 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 2.4499 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 2.7091 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 4.1620 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 4.5470 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 3.6668 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9058 4.8358 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4491 1.5844 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2392 0.3939 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 1.6986 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 2.8761 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8881 3.2430 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2892 4.1003 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6872 2.3843 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9323 -0.9577 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4577 -3.5721 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 -4.4951 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 -0.9681 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3245 -3.6136 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5404 -2.6353 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8195 -4.2463 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9088 -1.8669 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5961 0.9427 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3235 -0.4243 -2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9292 -0.2246 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8475 0.1540 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 19 2 0 0 0 0
5 27 1 0 0 0 0
6 23 2 0 0 0 0
6 29 1 0 0 0 0
7 23 1 0 0 0 0
7 30 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
4.2 InChl
InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
4.3 InChlKey
NPFDWHQSDBWQLH-QZTJIDSGSA-N
4.4 Canonical SMILES
CC1CCC(CN1C(=O)C2=C(C=CC(=C2)C)C3=NC=CC=N3)COC4=NC=C(C=C4)F
4.5 lsomeric SMILES
C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=CC(=C2)C)C3=NC=CC=N3)COC4=NC=C(C=C4)F
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
