3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-2.7718 -0.3701 1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0407 -0.4842 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2301 0.8068 0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -0.3017 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 -1.1606 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2069 1.1629 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 -0.5821 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 1.6617 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7215 -0.8143 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 1.3264 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9356 0.0570 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 0.5242 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 -0.5643 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3502 0.8777 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 -1.3098 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4583 0.1320 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 -0.9617 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 -1.2359 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 -2.1795 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9988 1.8230 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 1.2851 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0450 -0.6614 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 -1.2448 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 2.6861 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 1.7090 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9521 -1.8426 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 -0.8584 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 1.3584 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 2.3671 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 -1.3016 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1979 0.1013 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8051 1.0757 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5598 -0.8394 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0331 1.7262 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2071 -1.3762 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 -2.1593 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 0.4027 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7390 -1.5417 -0.9085 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 11 1 0 0 0 0
2 35 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 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 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 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
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-4-(2-hydroxyethyl)piperidin-4-ol
4.2 InChl
InChI=1S/C14H21NO2/c16-11-8-14(17)6-9-15(10-7-14)12-13-4-2-1-3-5-13/h1-5,16-17H,6-12H2
4.3 InChlKey
UNAOMPMSVGOVHN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1(CCO)O)CC2=CC=CC=C2
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
