3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-2.1374 -1.9514 0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3120 0.5938 -0.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 1.3816 -0.2713 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3868 -0.7393 -0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7148 0.2216 1.0983 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8354 -0.1010 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 0.7477 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2711 0.4314 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 -1.0844 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4877 -0.4316 2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7945 1.9428 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -0.0754 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5199 -2.4043 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 -0.3891 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8772 -2.7180 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 -1.7105 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3721 1.6495 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 1.6693 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0454 2.9674 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0544 1.0982 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 -0.8417 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1815 0.7329 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8815 -0.0595 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2973 1.4914 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4721 0.9343 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9845 -0.3991 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1384 -1.2997 2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4500 -0.7582 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6982 0.2820 3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 -1.7382 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9861 2.4593 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9100 2.6905 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5640 1.1741 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 0.9550 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 -3.2171 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 -3.7464 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 -1.9605 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 1.4943 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8391 2.4687 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9610 0.7126 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5315 1.8090 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 3.8032 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 2.9386 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7481 3.1656 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-ol
4.2 InChl
InChI=1S/C16H25NO2/c1-12(2)19-15-7-5-6-14(10-15)16(18)8-9-17(4)11-13(16)3/h5-7,10,12-13,18H,8-9,11H2,1-4H3
4.3 InChlKey
DFKRLCHQGGQAOS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CN(CCC1(C2=CC(=CC=C2)OC(C)C)O)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
