3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
1.9462 0.3872 0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7705 2.2922 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9496 0.2740 -0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 -1.2606 -0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6701 0.9535 0.6130 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2503 -0.2293 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2335 -1.3608 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 1.0064 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6837 -0.8939 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0654 1.3947 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 -0.6711 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3519 0.6764 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 0.1724 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0902 -1.0156 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 1.1306 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 -0.2476 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4532 -0.4719 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 0.5998 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6746 0.3823 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 -1.7611 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1931 -0.9070 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3416 -1.9787 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5858 1.5280 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 0.0471 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 -1.7267 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 -2.2085 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9701 1.8574 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 0.8126 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3387 -1.7234 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8967 -0.6681 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2483 1.7342 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2666 2.2446 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 -1.5571 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 -0.9183 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0116 -0.1430 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6213 0.9736 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5634 1.5161 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7041 -1.8569 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 2.0980 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 1.6116 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3366 -2.6159 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2585 -1.0912 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7460 -2.9820 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1599 2.1720 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5657 1.1858 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3588 3.0325 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 23 1 0 0 0 0
2 46 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 14 2 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 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
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methanol
4.2 InChl
InChI=1S/C18H23N3O2/c1-21-7-5-14(6-8-21)13-23-17-10-19-18(20-11-17)16-4-2-3-15(9-16)12-22/h2-4,9-11,14,22H,5-8,12-13H2,1H3
4.3 InChlKey
RKSFCTQWIPYSLR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)COC2=CN=C(N=C2)C3=CC=CC(=C3)CO
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
